In [1]:
%matplotlib inline
import numpy as np
import matplotlib.pyplot as plt
from scipy import optimize
import subprocess
Длина связи¶
Будем варьировать длину связи от 1.25 до 1.65 ангстрем с шагом 0.02.
In [3]:
def run_orca():
with subprocess.Popen("orca orca.inp", shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE) as p:
out=p.communicate()[0].decode()
print(out)
for line in out.splitlines():
if 'FINAL SINGLE POINT' in line:
return float(line.strip().split()[4])
return None
In [2]:
!orca
This program requires the name of a parameterfile as argument For example ORCA TEST.INP
In [7]:
length_energy = []
for length in np.round(np.arange(1.25,1.65,0.02),2):
inp = f'''!HF RHF 6-31G
* int 0 1
C 0 0 0 0 0 0
C 1 0 0 {length} 0 0
H 1 2 0 1.08439 111.200 0
H 1 2 3 1.08439 111.200 120
H 1 2 3 1.08439 111.200 -120
H 2 1 3 1.08439 111.200 180
H 2 1 6 1.08439 111.200 120
H 2 1 6 1.08439 111.200 -120
*
'''
with open('orca.inp','w') as newfile:
newfile.write(inp)
energy = run_orca()
length_energy.append(energy)
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.25 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.250000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.642142 -1.011003 0.000000
H 1.642142 0.505501 -0.875554
H 1.642142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.362157667401565 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.103198780663207 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.103198780663207 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.103198780663207 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.250000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.362158 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 46.4512904235 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.462e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0792290512 0.000000000000 0.02556617 0.00289790 0.0951332 0.7000
1 -79.0899270168 -0.010697965605 0.01966314 0.00247744 0.0723760 0.7000
***Turning on DIIS***
2 -79.0982525501 -0.008325533233 0.04651030 0.00629074 0.0535163 0.0000
3 -79.1074675150 -0.009214964937 0.01096195 0.00164455 0.0118731 0.0000
4 -79.1094792440 -0.002011728964 0.00455510 0.00063408 0.0060390 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.12127283 -0.0117935859 0.001662 0.001662 0.001373 0.000241
*** Restarting incremental Fock matrix formation ***
6 -79.12218414 -0.0009113108 0.000340 0.000369 0.000595 0.000097
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.12218501 Eh -2153.02411 eV
Components:
Nuclear Repulsion : 46.45129042 Eh 1264.00387 eV
Electronic Energy : -125.57347543 Eh -3417.02798 eV
One Electron Energy: -197.00262717 Eh -5360.71402 eV
Two Electron Energy: 71.42915173 Eh 1943.68603 eV
Virial components:
Potential Energy : -159.26607274 Eh -4333.85017 eV
Kinetic Energy : 80.14388772 Eh 2180.82606 eV
Virial Ratio : 1.98725165
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.7053e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.0326e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.8479e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 9.1614e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.4515e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.190953 -304.5213
1 2.0000 -11.188530 -304.4554
2 2.0000 -1.114462 -30.3261
3 2.0000 -0.818175 -22.2637
4 2.0000 -0.645175 -17.5561
5 2.0000 -0.645175 -17.5561
6 2.0000 -0.570541 -15.5252
7 2.0000 -0.449454 -12.2303
8 2.0000 -0.449454 -12.2303
9 0.0000 0.240318 6.5394
10 0.0000 0.296872 8.0783
11 0.0000 0.296872 8.0783
12 0.0000 0.318407 8.6643
13 0.0000 0.340523 9.2661
14 0.0000 0.340523 9.2661
15 0.0000 0.478536 13.0216
16 0.0000 0.618859 16.8400
17 0.0000 0.812511 22.1095
18 0.0000 0.812511 22.1095
19 0.0000 0.840584 22.8735
20 0.0000 0.840584 22.8735
21 0.0000 1.154223 31.4080
22 0.0000 1.154223 31.4080
23 0.0000 1.234571 33.5944
24 0.0000 1.235038 33.6071
25 0.0000 1.318348 35.8741
26 0.0000 1.318348 35.8741
27 0.0000 1.342441 36.5297
28 0.0000 1.348610 36.6976
29 0.0000 1.742068 47.4041
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.433602
1 C : -0.433602
2 H : 0.144534
3 H : 0.144534
4 H : 0.144534
5 H : 0.144534
6 H : 0.144534
7 H : 0.144534
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.319803 s : 3.319803
pz : 1.093742 p : 3.113799
px : 0.926315
py : 1.093742
1 C s : 3.319803 s : 3.319803
pz : 1.093742 p : 3.113799
px : 0.926315
py : 1.093742
2 H s : 0.855466 s : 0.855466
3 H s : 0.855466 s : 0.855466
4 H s : 0.855466 s : 0.855466
5 H s : 0.855466 s : 0.855466
6 H s : 0.855466 s : 0.855466
7 H s : 0.855466 s : 0.855466
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.301237
1 C : -0.301237
2 H : 0.100412
3 H : 0.100412
4 H : 0.100412
5 H : 0.100412
6 H : 0.100412
7 H : 0.100412
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.931621 s : 2.931621
pz : 1.122419 p : 3.369617
px : 1.124779
py : 1.122419
1 C s : 2.931621 s : 2.931621
pz : 1.122419 p : 3.369617
px : 1.124779
py : 1.122419
2 H s : 0.899588 s : 0.899588
3 H s : 0.899588 s : 0.899588
4 H s : 0.899588 s : 0.899588
5 H s : 0.899588 s : 0.899588
6 H s : 0.899588 s : 0.899588
7 H s : 0.899588 s : 0.899588
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4336 6.0000 -0.4336 3.6763 3.6763 0.0000
1 C 6.4336 6.0000 -0.4336 3.6763 3.6763 0.0000
2 H 0.8555 1.0000 0.1445 0.9305 0.9305 -0.0000
3 H 0.8555 1.0000 0.1445 0.9305 0.9305 -0.0000
4 H 0.8555 1.0000 0.1445 0.9305 0.9305 0.0000
5 H 0.8555 1.0000 0.1445 0.9305 0.9305 0.0000
6 H 0.8555 1.0000 0.1445 0.9305 0.9305 -0.0000
7 H 0.8555 1.0000 0.1445 0.9305 0.9305 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8656 B( 0-C , 2-H ) : 0.9703 B( 0-C , 3-H ) : 0.9703
B( 0-C , 4-H ) : 0.9703 B( 1-C , 5-H ) : 0.9703 B( 1-C , 6-H ) : 0.9703
B( 1-C , 7-H ) : 0.9703
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.392 sec
Sum of individual times .... 2.356 sec ( 98.5%)
Fock matrix formation .... 2.345 sec ( 98.0%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.122185011173
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.779 sec (= 0.046 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.418 sec (= 0.040 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 67 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.27 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.270000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.662142 -1.011003 0.000000
H 1.662142 0.505501 -0.875554
H 1.662142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.399952190079990 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.140993303341632 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.140993303341632 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.140993303341632 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.270000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.399952 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 46.1109865549 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.793e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1349579667 0.000000000000 0.00147324 0.00017181 0.0051028 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.13499570 -0.0000377370 0.000746 0.000746 0.003836 0.000486
*** Restarting incremental Fock matrix formation ***
2 -79.13509796 -0.0001022570 0.000894 0.000707 0.000958 0.000145
3 -79.13510518 -0.0000072176 0.000411 0.000380 0.000450 0.000053
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.13510592 Eh -2153.37571 eV
Components:
Nuclear Repulsion : 46.11098655 Eh 1254.74373 eV
Electronic Energy : -125.24609248 Eh -3408.11944 eV
One Electron Energy: -196.36909858 Eh -5343.47483 eV
Two Electron Energy: 71.12300610 Eh 1935.35539 eV
Virial components:
Potential Energy : -159.19807355 Eh -4331.99982 eV
Kinetic Energy : 80.06296763 Eh 2178.62411 eV
Virial Ratio : 1.98841085
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.4538e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.2791e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.8935e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.5283e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.3482e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.191980 -304.5493
1 2.0000 -11.189843 -304.4911
2 2.0000 -1.106480 -30.1088
3 2.0000 -0.820570 -22.3288
4 2.0000 -0.640780 -17.4365
5 2.0000 -0.640780 -17.4365
6 2.0000 -0.566305 -15.4099
7 2.0000 -0.452542 -12.3143
8 2.0000 -0.452542 -12.3143
9 0.0000 0.240293 6.5387
10 0.0000 0.298699 8.1280
11 0.0000 0.298699 8.1280
12 0.0000 0.317387 8.6365
13 0.0000 0.340190 9.2571
14 0.0000 0.340190 9.2571
15 0.0000 0.474457 12.9106
16 0.0000 0.626539 17.0490
17 0.0000 0.808307 21.9952
18 0.0000 0.808307 21.9952
19 0.0000 0.841575 22.9004
20 0.0000 0.841575 22.9004
21 0.0000 1.160054 31.5667
22 0.0000 1.160054 31.5667
23 0.0000 1.221182 33.2300
24 0.0000 1.235322 33.6148
25 0.0000 1.314022 35.7564
26 0.0000 1.314022 35.7564
27 0.0000 1.325001 36.0551
28 0.0000 1.337423 36.3931
29 0.0000 1.740866 47.3714
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.435340
1 C : -0.435340
2 H : 0.145113
3 H : 0.145113
4 H : 0.145113
5 H : 0.145113
6 H : 0.145113
7 H : 0.145113
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.321697 s : 3.321697
pz : 1.093056 p : 3.113642
px : 0.927529
py : 1.093056
1 C s : 3.321697 s : 3.321697
pz : 1.093056 p : 3.113642
px : 0.927529
py : 1.093056
2 H s : 0.854887 s : 0.854887
3 H s : 0.854887 s : 0.854887
4 H s : 0.854887 s : 0.854887
5 H s : 0.854887 s : 0.854887
6 H s : 0.854887 s : 0.854887
7 H s : 0.854887 s : 0.854887
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.302467
1 C : -0.302467
2 H : 0.100822
3 H : 0.100822
4 H : 0.100822
5 H : 0.100822
6 H : 0.100822
7 H : 0.100822
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.935432 s : 2.935432
pz : 1.123527 p : 3.367035
px : 1.119981
py : 1.123527
1 C s : 2.935432 s : 2.935432
pz : 1.123527 p : 3.367035
px : 1.119981
py : 1.123527
2 H s : 0.899178 s : 0.899178
3 H s : 0.899178 s : 0.899178
4 H s : 0.899178 s : 0.899178
5 H s : 0.899178 s : 0.899178
6 H s : 0.899178 s : 0.899178
7 H s : 0.899178 s : 0.899178
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4353 6.0000 -0.4353 3.6845 3.6845 0.0000
1 C 6.4353 6.0000 -0.4353 3.6845 3.6845 -0.0000
2 H 0.8549 1.0000 0.1451 0.9307 0.9307 -0.0000
3 H 0.8549 1.0000 0.1451 0.9307 0.9307 -0.0000
4 H 0.8549 1.0000 0.1451 0.9307 0.9307 -0.0000
5 H 0.8549 1.0000 0.1451 0.9307 0.9307 -0.0000
6 H 0.8549 1.0000 0.1451 0.9307 0.9307 0.0000
7 H 0.8549 1.0000 0.1451 0.9307 0.9307 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8699 B( 0-C , 2-H ) : 0.9700 B( 0-C , 3-H ) : 0.9700
B( 0-C , 4-H ) : 0.9700 B( 1-C , 5-H ) : 0.9700 B( 1-C , 6-H ) : 0.9700
B( 1-C , 7-H ) : 0.9700
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.561 sec
Sum of individual times .... 1.498 sec ( 96.0%)
Fock matrix formation .... 1.491 sec ( 95.5%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.135105923767
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.955 sec (= 0.033 min)
GTO integral calculation ... 0.369 sec (= 0.006 min) 18.9 %
SCF iterations ... 1.586 sec (= 0.026 min) 81.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 208 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.29 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.290000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.682142 -1.011003 0.000000
H 1.682142 0.505501 -0.875554
H 1.682142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.437746712758415 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.178787826020057 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.178787826020057 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.178787826020057 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.290000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.437747 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 45.7795196431 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.138e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1462597626 0.000000000000 0.00144133 0.00016843 0.0050747 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.14629567 -0.0000359076 0.000748 0.000748 0.003755 0.000477
*** Restarting incremental Fock matrix formation ***
2 -79.14639350 -0.0000978321 0.000632 0.000553 0.000928 0.000141
3 -79.14640042 -0.0000069208 0.000407 0.000382 0.000453 0.000053
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.14640113 Eh -2153.68307 eV
Components:
Nuclear Repulsion : 45.77951964 Eh 1245.72406 eV
Electronic Energy : -124.92592077 Eh -3399.40713 eV
One Electron Energy: -195.74880991 Eh -5326.59592 eV
Two Electron Energy: 70.82288914 Eh 1927.18879 eV
Virial components:
Potential Energy : -159.13294992 Eh -4330.22771 eV
Kinetic Energy : 79.98654879 Eh 2176.54465 eV
Virial Ratio : 1.98949639
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.0440e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.0806e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.9975e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7350e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.5259e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.193050 -304.5784
1 2.0000 -11.191159 -304.5269
2 2.0000 -1.098645 -29.8957
3 2.0000 -0.822888 -22.3919
4 2.0000 -0.636547 -17.3213
5 2.0000 -0.636547 -17.3213
6 2.0000 -0.561948 -15.2914
7 2.0000 -0.455513 -12.3951
8 2.0000 -0.455513 -12.3951
9 0.0000 0.240302 6.5390
10 0.0000 0.300459 8.1759
11 0.0000 0.300459 8.1759
12 0.0000 0.316363 8.6087
13 0.0000 0.339886 9.2488
14 0.0000 0.339886 9.2488
15 0.0000 0.470217 12.7953
16 0.0000 0.634450 17.2643
17 0.0000 0.804134 21.8816
18 0.0000 0.804134 21.8816
19 0.0000 0.842698 22.9310
20 0.0000 0.842698 22.9310
21 0.0000 1.165711 31.7206
22 0.0000 1.165711 31.7206
23 0.0000 1.203172 32.7400
24 0.0000 1.235546 33.6209
25 0.0000 1.308085 35.5948
26 0.0000 1.309819 35.6420
27 0.0000 1.309819 35.6420
28 0.0000 1.332825 36.2680
29 0.0000 1.739434 47.3324
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.437055
1 C : -0.437055
2 H : 0.145685
3 H : 0.145685
4 H : 0.145685
5 H : 0.145685
6 H : 0.145685
7 H : 0.145685
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.323640 s : 3.323640
pz : 1.092335 p : 3.113415
px : 0.928745
py : 1.092335
1 C s : 3.323640 s : 3.323640
pz : 1.092335 p : 3.113415
px : 0.928745
py : 1.092335
2 H s : 0.854315 s : 0.854315
3 H s : 0.854315 s : 0.854315
4 H s : 0.854315 s : 0.854315
5 H s : 0.854315 s : 0.854315
6 H s : 0.854315 s : 0.854315
7 H s : 0.854315 s : 0.854315
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.303665
1 C : -0.303665
2 H : 0.101222
3 H : 0.101222
4 H : 0.101222
5 H : 0.101222
6 H : 0.101222
7 H : 0.101222
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.939217 s : 2.939217
pz : 1.124575 p : 3.364448
px : 1.115297
py : 1.124575
1 C s : 2.939217 s : 2.939217
pz : 1.124575 p : 3.364448
px : 1.115297
py : 1.124575
2 H s : 0.898778 s : 0.898778
3 H s : 0.898778 s : 0.898778
4 H s : 0.898778 s : 0.898778
5 H s : 0.898778 s : 0.898778
6 H s : 0.898778 s : 0.898778
7 H s : 0.898778 s : 0.898778
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4371 6.0000 -0.4371 3.6924 3.6924 -0.0000
1 C 6.4371 6.0000 -0.4371 3.6924 3.6924 -0.0000
2 H 0.8543 1.0000 0.1457 0.9308 0.9308 -0.0000
3 H 0.8543 1.0000 0.1457 0.9308 0.9308 0.0000
4 H 0.8543 1.0000 0.1457 0.9308 0.9308 -0.0000
5 H 0.8543 1.0000 0.1457 0.9308 0.9308 -0.0000
6 H 0.8543 1.0000 0.1457 0.9308 0.9308 -0.0000
7 H 0.8543 1.0000 0.1457 0.9308 0.9308 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8743 B( 0-C , 2-H ) : 0.9695 B( 0-C , 3-H ) : 0.9695
B( 0-C , 4-H ) : 0.9695 B( 1-C , 5-H ) : 0.9695 B( 1-C , 6-H ) : 0.9695
B( 1-C , 7-H ) : 0.9695
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.516 sec
Sum of individual times .... 1.468 sec ( 96.8%)
Fock matrix formation .... 1.462 sec ( 96.5%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.146401127538
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.905 sec (= 0.032 min)
GTO integral calculation ... 0.364 sec (= 0.006 min) 19.1 %
SCF iterations ... 1.541 sec (= 0.026 min) 80.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 168 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.31 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.310000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.702142 -1.011003 0.000000
H 1.702142 0.505501 -0.875554
H 1.702142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.475541235436840 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.216582348698482 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.216582348698482 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.216582348698482 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.310000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.475541 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 45.4565287272 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.495e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1560814111 0.000000000000 0.00141047 0.00016496 0.0050323 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.15611562 -0.0000342096 0.000746 0.000746 0.003673 0.000467
*** Restarting incremental Fock matrix formation ***
2 -79.15620937 -0.0000937466 0.000745 0.000678 0.000897 0.000136
3 -79.15621602 -0.0000066481 0.000402 0.000383 0.000454 0.000052
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.15621668 Eh -2153.95016 eV
Components:
Nuclear Repulsion : 45.45652873 Eh 1236.93503 eV
Electronic Energy : -124.61274541 Eh -3390.88519 eV
One Electron Energy: -195.14144318 Eh -5310.06863 eV
Two Electron Energy: 70.52869777 Eh 1919.18344 eV
Virial components:
Potential Energy : -159.07067016 Eh -4328.53299 eV
Kinetic Energy : 79.91445348 Eh 2174.58283 eV
Virial Ratio : 1.99051189
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.6618e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.9466e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.1366e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.9039e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.6669e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.194231 -304.6105
1 2.0000 -11.192551 -304.5648
2 2.0000 -1.091031 -29.6885
3 2.0000 -0.825171 -22.4541
4 2.0000 -0.632506 -17.2114
5 2.0000 -0.632506 -17.2114
6 2.0000 -0.557539 -15.1714
7 2.0000 -0.458402 -12.4737
8 2.0000 -0.458402 -12.4737
9 0.0000 0.240327 6.5396
10 0.0000 0.302133 8.2214
11 0.0000 0.302133 8.2214
12 0.0000 0.315313 8.5801
13 0.0000 0.339597 9.2409
14 0.0000 0.339597 9.2409
15 0.0000 0.465794 12.6749
16 0.0000 0.642538 17.4843
17 0.0000 0.799974 21.7684
18 0.0000 0.799974 21.7684
19 0.0000 0.843916 22.9641
20 0.0000 0.843916 22.9641
21 0.0000 1.171157 31.8688
22 0.0000 1.171157 31.8688
23 0.0000 1.181447 32.1488
24 0.0000 1.235654 33.6239
25 0.0000 1.296789 35.2874
26 0.0000 1.305704 35.5300
27 0.0000 1.305704 35.5300
28 0.0000 1.328629 36.1538
29 0.0000 1.737709 47.2855
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.438704
1 C : -0.438704
2 H : 0.146235
3 H : 0.146235
4 H : 0.146235
5 H : 0.146235
6 H : 0.146235
7 H : 0.146235
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.325648 s : 3.325648
pz : 1.091554 p : 3.113057
px : 0.929948
py : 1.091554
1 C s : 3.325648 s : 3.325648
pz : 1.091554 p : 3.113057
px : 0.929948
py : 1.091554
2 H s : 0.853765 s : 0.853765
3 H s : 0.853765 s : 0.853765
4 H s : 0.853765 s : 0.853765
5 H s : 0.853765 s : 0.853765
6 H s : 0.853765 s : 0.853765
7 H s : 0.853765 s : 0.853765
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.304816
1 C : -0.304816
2 H : 0.101605
3 H : 0.101605
4 H : 0.101605
5 H : 0.101605
6 H : 0.101605
7 H : 0.101605
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.942990 s : 2.942990
pz : 1.125552 p : 3.361826
px : 1.110722
py : 1.125552
1 C s : 2.942990 s : 2.942990
pz : 1.125552 p : 3.361826
px : 1.110722
py : 1.125552
2 H s : 0.898395 s : 0.898395
3 H s : 0.898395 s : 0.898395
4 H s : 0.898395 s : 0.898395
5 H s : 0.898395 s : 0.898395
6 H s : 0.898395 s : 0.898395
7 H s : 0.898395 s : 0.898395
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4387 6.0000 -0.4387 3.7000 3.7000 -0.0000
1 C 6.4387 6.0000 -0.4387 3.7000 3.7000 -0.0000
2 H 0.8538 1.0000 0.1462 0.9310 0.9310 -0.0000
3 H 0.8538 1.0000 0.1462 0.9310 0.9310 -0.0000
4 H 0.8538 1.0000 0.1462 0.9310 0.9310 -0.0000
5 H 0.8538 1.0000 0.1462 0.9310 0.9310 0.0000
6 H 0.8538 1.0000 0.1462 0.9310 0.9310 0.0000
7 H 0.8538 1.0000 0.1462 0.9310 0.9310 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8787 B( 0-C , 2-H ) : 0.9690 B( 0-C , 3-H ) : 0.9690
B( 0-C , 4-H ) : 0.9690 B( 1-C , 5-H ) : 0.9690 B( 1-C , 6-H ) : 0.9690
B( 1-C , 7-H ) : 0.9690
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.512 sec
Sum of individual times .... 1.472 sec ( 97.4%)
Fock matrix formation .... 1.466 sec ( 97.0%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.156216681609
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.897 sec (= 0.032 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 18.9 %
SCF iterations ... 1.538 sec (= 0.026 min) 81.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 143 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.33 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.330000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.722142 -1.011003 0.000000
H 1.722142 0.505501 -0.875554
H 1.722142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.513335758115265 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.254376871376907 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.254376871376907 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.254376871376907 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.330000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.513336 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 45.1416733270 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.863e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1645563595 0.000000000000 0.00138198 0.00016154 0.0049877 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.16458899 -0.0000326309 0.000744 0.000744 0.003597 0.000458
*** Restarting incremental Fock matrix formation ***
2 -79.16467892 -0.0000899336 0.000616 0.000639 0.000867 0.000132
3 -79.16468532 -0.0000064009 0.000397 0.000384 0.000456 0.000052
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.16468596 Eh -2154.18062 eV
Components:
Nuclear Repulsion : 45.14167333 Eh 1228.36738 eV
Electronic Energy : -124.30635928 Eh -3382.54800 eV
One Electron Energy: -194.54663770 Eh -5293.88315 eV
Two Electron Energy: 70.24027842 Eh 1911.33515 eV
Virial components:
Potential Energy : -159.01110139 Eh -4326.91204 eV
Kinetic Energy : 79.84641543 Eh 2172.73142 eV
Virial Ratio : 1.99146199
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.3277e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.8553e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.2835e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.9741e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.7143e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.195505 -304.6452
1 2.0000 -11.194008 -304.6045
2 2.0000 -1.083643 -29.4874
3 2.0000 -0.827421 -22.5153
4 2.0000 -0.628645 -17.1063
5 2.0000 -0.628645 -17.1063
6 2.0000 -0.553084 -15.0502
7 2.0000 -0.461210 -12.5502
8 2.0000 -0.461210 -12.5502
9 0.0000 0.240366 6.5407
10 0.0000 0.303725 8.2648
11 0.0000 0.303725 8.2648
12 0.0000 0.314234 8.5507
13 0.0000 0.339322 9.2334
14 0.0000 0.339322 9.2334
15 0.0000 0.461186 12.5495
16 0.0000 0.650791 17.7089
17 0.0000 0.795838 21.6558
18 0.0000 0.795838 21.6558
19 0.0000 0.845222 22.9997
20 0.0000 0.845222 22.9997
21 0.0000 1.157726 31.5033
22 0.0000 1.176387 32.0111
23 0.0000 1.176387 32.0111
24 0.0000 1.235629 33.6232
25 0.0000 1.289329 35.0844
26 0.0000 1.301672 35.4203
27 0.0000 1.301672 35.4203
28 0.0000 1.324849 36.0510
29 0.0000 1.735675 47.2301
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.440289
1 C : -0.440289
2 H : 0.146763
3 H : 0.146763
4 H : 0.146763
5 H : 0.146763
6 H : 0.146763
7 H : 0.146763
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.327712 s : 3.327712
pz : 1.090722 p : 3.112577
px : 0.931134
py : 1.090722
1 C s : 3.327712 s : 3.327712
pz : 1.090722 p : 3.112577
px : 0.931134
py : 1.090722
2 H s : 0.853237 s : 0.853237
3 H s : 0.853237 s : 0.853237
4 H s : 0.853237 s : 0.853237
5 H s : 0.853237 s : 0.853237
6 H s : 0.853237 s : 0.853237
7 H s : 0.853237 s : 0.853237
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.305921
1 C : -0.305921
2 H : 0.101974
3 H : 0.101974
4 H : 0.101974
5 H : 0.101974
6 H : 0.101974
7 H : 0.101974
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.946750 s : 2.946750
pz : 1.126461 p : 3.359172
px : 1.106250
py : 1.126461
1 C s : 2.946750 s : 2.946750
pz : 1.126461 p : 3.359172
px : 1.106250
py : 1.126461
2 H s : 0.898026 s : 0.898026
3 H s : 0.898026 s : 0.898026
4 H s : 0.898026 s : 0.898026
5 H s : 0.898026 s : 0.898026
6 H s : 0.898026 s : 0.898026
7 H s : 0.898026 s : 0.898026
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4403 6.0000 -0.4403 3.7073 3.7073 -0.0000
1 C 6.4403 6.0000 -0.4403 3.7073 3.7073 -0.0000
2 H 0.8532 1.0000 0.1468 0.9310 0.9310 0.0000
3 H 0.8532 1.0000 0.1468 0.9310 0.9310 0.0000
4 H 0.8532 1.0000 0.1468 0.9310 0.9310 -0.0000
5 H 0.8532 1.0000 0.1468 0.9310 0.9310 0.0000
6 H 0.8532 1.0000 0.1468 0.9310 0.9310 -0.0000
7 H 0.8532 1.0000 0.1468 0.9310 0.9310 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8831 B( 0-C , 2-H ) : 0.9685 B( 0-C , 3-H ) : 0.9685
B( 0-C , 4-H ) : 0.9685 B( 1-C , 5-H ) : 0.9685 B( 1-C , 6-H ) : 0.9685
B( 1-C , 7-H ) : 0.9685
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.518 sec
Sum of individual times .... 1.460 sec ( 96.2%)
Fock matrix formation .... 1.454 sec ( 95.8%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.164685957708
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.906 sec (= 0.032 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 19.0 %
SCF iterations ... 1.544 sec (= 0.026 min) 81.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 153 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.35 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.350000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.742142 -1.011003 0.000000
H 1.742142 0.505501 -0.875554
H 1.742142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.551130280793690 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.292171394055332 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.292171394055332 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.292171394055332 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.350000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.551130 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 44.8346319564 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.242e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1718065016 0.000000000000 0.00135512 0.00015814 0.0049412 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.17183766 -0.0000311575 0.000740 0.000740 0.003525 0.000449
*** Restarting incremental Fock matrix formation ***
2 -79.17192402 -0.0000863583 0.000767 0.000623 0.000839 0.000128
3 -79.17193019 -0.0000061752 0.000392 0.000384 0.000457 0.000052
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.17193080 Eh -2154.37776 eV
Components:
Nuclear Repulsion : 44.83463196 Eh 1220.01236 eV
Electronic Energy : -124.00656275 Eh -3374.39012 eV
One Electron Energy: -193.96404520 Eh -5278.03000 eV
Two Electron Energy: 69.95748245 Eh 1903.63988 eV
Virial components:
Potential Energy : -158.95411535 Eh -4325.36138 eV
Kinetic Energy : 79.78218456 Eh 2170.98361 eV
Virial Ratio : 1.99235100
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.0348e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.7938e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.4253e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.2221e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.9273e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.196859 -304.6820
1 2.0000 -11.195520 -304.6456
2 2.0000 -1.076488 -29.2927
3 2.0000 -0.829636 -22.5755
4 2.0000 -0.624958 -17.0060
5 2.0000 -0.624958 -17.0060
6 2.0000 -0.548589 -14.9279
7 2.0000 -0.463939 -12.6244
8 2.0000 -0.463939 -12.6244
9 0.0000 0.240422 6.5422
10 0.0000 0.305241 8.3060
11 0.0000 0.305241 8.3060
12 0.0000 0.313124 8.5205
13 0.0000 0.339060 9.2263
14 0.0000 0.339060 9.2263
15 0.0000 0.456395 12.4191
16 0.0000 0.659193 17.9376
17 0.0000 0.791732 21.5441
18 0.0000 0.791732 21.5441
19 0.0000 0.846608 23.0374
20 0.0000 0.846608 23.0374
21 0.0000 1.133426 30.8421
22 0.0000 1.181399 32.1475
23 0.0000 1.181399 32.1475
24 0.0000 1.235448 33.6182
25 0.0000 1.284220 34.9454
26 0.0000 1.297722 35.3128
27 0.0000 1.297722 35.3128
28 0.0000 1.321497 35.9598
29 0.0000 1.733325 47.1662
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.441812
1 C : -0.441812
2 H : 0.147271
3 H : 0.147271
4 H : 0.147271
5 H : 0.147271
6 H : 0.147271
7 H : 0.147271
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.329825 s : 3.329825
pz : 1.089844 p : 3.111987
px : 0.932299
py : 1.089844
1 C s : 3.329825 s : 3.329825
pz : 1.089844 p : 3.111987
px : 0.932299
py : 1.089844
2 H s : 0.852729 s : 0.852729
3 H s : 0.852729 s : 0.852729
4 H s : 0.852729 s : 0.852729
5 H s : 0.852729 s : 0.852729
6 H s : 0.852729 s : 0.852729
7 H s : 0.852729 s : 0.852729
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.306984
1 C : -0.306984
2 H : 0.102328
3 H : 0.102328
4 H : 0.102328
5 H : 0.102328
6 H : 0.102328
7 H : 0.102328
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.950498 s : 2.950498
pz : 1.127305 p : 3.356487
px : 1.101877
py : 1.127305
1 C s : 2.950498 s : 2.950498
pz : 1.127305 p : 3.356487
px : 1.101877
py : 1.127305
2 H s : 0.897672 s : 0.897672
3 H s : 0.897672 s : 0.897672
4 H s : 0.897672 s : 0.897672
5 H s : 0.897672 s : 0.897672
6 H s : 0.897672 s : 0.897672
7 H s : 0.897672 s : 0.897672
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4418 6.0000 -0.4418 3.7142 3.7142 -0.0000
1 C 6.4418 6.0000 -0.4418 3.7142 3.7142 -0.0000
2 H 0.8527 1.0000 0.1473 0.9311 0.9311 -0.0000
3 H 0.8527 1.0000 0.1473 0.9311 0.9311 0.0000
4 H 0.8527 1.0000 0.1473 0.9311 0.9311 0.0000
5 H 0.8527 1.0000 0.1473 0.9311 0.9311 0.0000
6 H 0.8527 1.0000 0.1473 0.9311 0.9311 0.0000
7 H 0.8527 1.0000 0.1473 0.9311 0.9311 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8876 B( 0-C , 2-H ) : 0.9679 B( 0-C , 3-H ) : 0.9679
B( 0-C , 4-H ) : 0.9679 B( 1-C , 5-H ) : 0.9679 B( 1-C , 6-H ) : 0.9679
B( 1-C , 7-H ) : 0.9679
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.509 sec
Sum of individual times .... 1.467 sec ( 97.2%)
Fock matrix formation .... 1.461 sec ( 96.8%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.171930796119
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.897 sec (= 0.032 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 19.1 %
SCF iterations ... 1.534 sec (= 0.026 min) 80.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 148 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.37 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.370000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.762142 -1.011003 0.000000
H 1.762142 0.505501 -0.875554
H 1.762142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.588924803472115 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.329965916733757 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.329965916733757 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.329965916733757 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.370000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.588925 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 44.5351007679 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.631e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1779431894 0.000000000000 0.00132919 0.00015474 0.0048928 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.17797297 -0.0000297778 0.000736 0.000736 0.003455 0.000440
*** Restarting incremental Fock matrix formation ***
2 -79.17805596 -0.0000829898 0.000739 0.000599 0.000813 0.000125
3 -79.17806192 -0.0000059674 0.000386 0.000383 0.000459 0.000052
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.17806250 Eh -2154.54462 eV
Components:
Nuclear Repulsion : 44.53510077 Eh 1211.86170 eV
Electronic Energy : -123.71316327 Eh -3366.40632 eV
One Electron Energy: -193.39332917 Eh -5262.50003 eV
Two Electron Energy: 69.68016590 Eh 1896.09371 eV
Virial components:
Potential Energy : -158.89958873 Eh -4323.87763 eV
Kinetic Energy : 79.72152622 Eh 2169.33302 eV
Virial Ratio : 1.99318297
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7760e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.7747e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.5531e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.3194e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.0002e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.198279 -304.7207
1 2.0000 -11.197078 -304.6880
2 2.0000 -1.069569 -29.1045
3 2.0000 -0.831817 -22.6349
4 2.0000 -0.621436 -16.9101
5 2.0000 -0.621436 -16.9101
6 2.0000 -0.544062 -14.8047
7 2.0000 -0.466592 -12.6966
8 2.0000 -0.466592 -12.6966
9 0.0000 0.240494 6.5442
10 0.0000 0.306683 8.3453
11 0.0000 0.306683 8.3453
12 0.0000 0.311979 8.4894
13 0.0000 0.338811 9.2195
14 0.0000 0.338811 9.2195
15 0.0000 0.451424 12.2839
16 0.0000 0.667729 18.1698
17 0.0000 0.787664 21.4334
18 0.0000 0.787664 21.4334
19 0.0000 0.848069 23.0771
20 0.0000 0.848069 23.0771
21 0.0000 1.109410 30.1886
22 0.0000 1.186192 32.2779
23 0.0000 1.186192 32.2779
24 0.0000 1.235092 33.6086
25 0.0000 1.280533 34.8451
26 0.0000 1.293847 35.2074
27 0.0000 1.293847 35.2074
28 0.0000 1.318586 35.8805
29 0.0000 1.730659 47.0936
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.443274
1 C : -0.443274
2 H : 0.147758
3 H : 0.147758
4 H : 0.147758
5 H : 0.147758
6 H : 0.147758
7 H : 0.147758
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.331979 s : 3.331979
pz : 1.088927 p : 3.111295
px : 0.933440
py : 1.088927
1 C s : 3.331979 s : 3.331979
pz : 1.088927 p : 3.111295
px : 0.933440
py : 1.088927
2 H s : 0.852242 s : 0.852242
3 H s : 0.852242 s : 0.852242
4 H s : 0.852242 s : 0.852242
5 H s : 0.852242 s : 0.852242
6 H s : 0.852242 s : 0.852242
7 H s : 0.852242 s : 0.852242
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.308006
1 C : -0.308006
2 H : 0.102669
3 H : 0.102669
4 H : 0.102669
5 H : 0.102669
6 H : 0.102669
7 H : 0.102669
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.954232 s : 2.954232
pz : 1.128088 p : 3.353774
px : 1.097599
py : 1.128088
1 C s : 2.954232 s : 2.954232
pz : 1.128088 p : 3.353774
px : 1.097599
py : 1.128088
2 H s : 0.897331 s : 0.897331
3 H s : 0.897331 s : 0.897331
4 H s : 0.897331 s : 0.897331
5 H s : 0.897331 s : 0.897331
6 H s : 0.897331 s : 0.897331
7 H s : 0.897331 s : 0.897331
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4433 6.0000 -0.4433 3.7209 3.7209 0.0000
1 C 6.4433 6.0000 -0.4433 3.7209 3.7209 0.0000
2 H 0.8522 1.0000 0.1478 0.9311 0.9311 -0.0000
3 H 0.8522 1.0000 0.1478 0.9311 0.9311 0.0000
4 H 0.8522 1.0000 0.1478 0.9311 0.9311 -0.0000
5 H 0.8522 1.0000 0.1478 0.9311 0.9311 -0.0000
6 H 0.8522 1.0000 0.1478 0.9311 0.9311 0.0000
7 H 0.8522 1.0000 0.1478 0.9311 0.9311 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8921 B( 0-C , 2-H ) : 0.9672 B( 0-C , 3-H ) : 0.9672
B( 0-C , 4-H ) : 0.9672 B( 1-C , 5-H ) : 0.9672 B( 1-C , 6-H ) : 0.9672
B( 1-C , 7-H ) : 0.9672
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.558 sec
Sum of individual times .... 1.508 sec ( 96.8%)
Fock matrix formation .... 1.502 sec ( 96.4%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.178062501979
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.947 sec (= 0.032 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 18.7 %
SCF iterations ... 1.583 sec (= 0.026 min) 81.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 210 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.39 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.390000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.782142 -1.011003 0.000000
H 1.782142 0.505501 -0.875554
H 1.782142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.626719326150539 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.367760439412182 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.367760439412182 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.367760439412182 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.390000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.626719 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 44.2427923129 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.028e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1830681401 0.000000000000 0.00130365 0.00015134 0.0048425 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.18309662 -0.0000284808 0.000731 0.000731 0.003385 0.000431
*** Restarting incremental Fock matrix formation ***
2 -79.18317642 -0.0000798009 0.000712 0.000600 0.000787 0.000122
3 -79.18318220 -0.0000057743 0.000381 0.000382 0.000460 0.000052
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.18318275 Eh -2154.68394 eV
Components:
Nuclear Repulsion : 44.24279231 Eh 1203.90758 eV
Electronic Energy : -123.42597506 Eh -3358.59153 eV
One Electron Energy: -192.83416433 Eh -5247.28438 eV
Two Electron Energy: 69.40818927 Eh 1888.69285 eV
Virial components:
Potential Energy : -158.84740321 Eh -4322.45759 eV
Kinetic Energy : 79.66422046 Eh 2167.77365 eV
Virial Ratio : 1.99396168
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.5463e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.7623e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.6607e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.3918e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.0512e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.199753 -304.7608
1 2.0000 -11.198672 -304.7314
2 2.0000 -1.062887 -28.9226
3 2.0000 -0.833965 -22.6933
4 2.0000 -0.618072 -16.8186
5 2.0000 -0.618072 -16.8186
6 2.0000 -0.539508 -14.6808
7 2.0000 -0.469170 -12.7668
8 2.0000 -0.469170 -12.7668
9 0.0000 0.240581 6.5465
10 0.0000 0.308055 8.3826
11 0.0000 0.308055 8.3826
12 0.0000 0.310797 8.4572
13 0.0000 0.338574 9.2131
14 0.0000 0.338574 9.2131
15 0.0000 0.446279 12.1439
16 0.0000 0.676380 18.4052
17 0.0000 0.783640 21.3239
18 0.0000 0.783640 21.3239
19 0.0000 0.849596 23.1187
20 0.0000 0.849596 23.1187
21 0.0000 1.086149 29.5556
22 0.0000 1.190765 32.4024
23 0.0000 1.190765 32.4024
24 0.0000 1.234544 33.5936
25 0.0000 1.277728 34.7687
26 0.0000 1.290047 35.1040
27 0.0000 1.290047 35.1040
28 0.0000 1.316118 35.8134
29 0.0000 1.727684 47.0127
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.444673
1 C : -0.444673
2 H : 0.148224
3 H : 0.148224
4 H : 0.148224
5 H : 0.148224
6 H : 0.148224
7 H : 0.148224
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.334163 s : 3.334163
pz : 1.087977 p : 3.110510
px : 0.934556
py : 1.087977
1 C s : 3.334163 s : 3.334163
pz : 1.087977 p : 3.110510
px : 0.934556
py : 1.087977
2 H s : 0.851776 s : 0.851776
3 H s : 0.851776 s : 0.851776
4 H s : 0.851776 s : 0.851776
5 H s : 0.851776 s : 0.851776
6 H s : 0.851776 s : 0.851776
7 H s : 0.851776 s : 0.851776
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.308988
1 C : -0.308988
2 H : 0.102996
3 H : 0.102996
4 H : 0.102996
5 H : 0.102996
6 H : 0.102996
7 H : 0.102996
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.957953 s : 2.957953
pz : 1.128811 p : 3.351036
px : 1.093413
py : 1.128811
1 C s : 2.957953 s : 2.957953
pz : 1.128811 p : 3.351036
px : 1.093413
py : 1.128811
2 H s : 0.897004 s : 0.897004
3 H s : 0.897004 s : 0.897004
4 H s : 0.897004 s : 0.897004
5 H s : 0.897004 s : 0.897004
6 H s : 0.897004 s : 0.897004
7 H s : 0.897004 s : 0.897004
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4447 6.0000 -0.4447 3.7273 3.7273 -0.0000
1 C 6.4447 6.0000 -0.4447 3.7273 3.7273 -0.0000
2 H 0.8518 1.0000 0.1482 0.9311 0.9311 0.0000
3 H 0.8518 1.0000 0.1482 0.9311 0.9311 -0.0000
4 H 0.8518 1.0000 0.1482 0.9311 0.9311 -0.0000
5 H 0.8518 1.0000 0.1482 0.9311 0.9311 -0.0000
6 H 0.8518 1.0000 0.1482 0.9311 0.9311 -0.0000
7 H 0.8518 1.0000 0.1482 0.9311 0.9311 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8966 B( 0-C , 2-H ) : 0.9666 B( 0-C , 3-H ) : 0.9666
B( 0-C , 4-H ) : 0.9666 B( 1-C , 5-H ) : 0.9666 B( 1-C , 6-H ) : 0.9666
B( 1-C , 7-H ) : 0.9666
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.498 sec
Sum of individual times .... 1.455 sec ( 97.1%)
Fock matrix formation .... 1.449 sec ( 96.8%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.183182750783
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.889 sec (= 0.031 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 19.3 %
SCF iterations ... 1.523 sec (= 0.025 min) 80.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 137 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.41 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.410000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.802142 -1.011003 0.000000
H 1.802142 0.505501 -0.875554
H 1.802142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.664513848828965 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.405554962090607 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.405554962090607 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.405554962090607 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.410000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.664514 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 43.9574344077 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.433e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1872742622 0.000000000000 0.00127799 0.00014792 0.0047906 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.18730152 -0.0000272563 0.000726 0.000726 0.003315 0.000421
*** Restarting incremental Fock matrix formation ***
2 -79.18737829 -0.0000767677 0.000685 0.000606 0.000763 0.000119
3 -79.18738388 -0.0000055932 0.000375 0.000381 0.000460 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.18738441 Eh -2154.79828 eV
Components:
Nuclear Repulsion : 43.95743441 Eh 1196.14260 eV
Electronic Energy : -123.14481882 Eh -3350.94088 eV
One Electron Energy: -192.28623620 Eh -5232.37450 eV
Two Electron Energy: 69.14141738 Eh 1881.43362 eV
Virial components:
Potential Energy : -158.79744565 Eh -4321.09818 eV
Kinetic Energy : 79.61006123 Eh 2166.29990 eV
Virial Ratio : 1.99469066
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.3398e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.7163e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.7440e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.1365e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.6395e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.201272 -304.8021
1 2.0000 -11.200295 -304.7755
2 2.0000 -1.056443 -28.7473
3 2.0000 -0.836079 -22.7509
4 2.0000 -0.614858 -16.7311
5 2.0000 -0.614858 -16.7311
6 2.0000 -0.534932 -14.5562
7 2.0000 -0.471676 -12.8350
8 2.0000 -0.471676 -12.8350
9 0.0000 0.240683 6.5493
10 0.0000 0.309361 8.4181
11 0.0000 0.309361 8.4181
12 0.0000 0.309572 8.4239
13 0.0000 0.338348 9.2069
14 0.0000 0.338348 9.2069
15 0.0000 0.440968 11.9993
16 0.0000 0.685129 18.6433
17 0.0000 0.779665 21.2158
18 0.0000 0.779665 21.2158
19 0.0000 0.851184 23.1619
20 0.0000 0.851184 23.1619
21 0.0000 1.063887 28.9498
22 0.0000 1.195120 32.5209
23 0.0000 1.195120 32.5209
24 0.0000 1.233790 33.5731
25 0.0000 1.275495 34.7080
26 0.0000 1.286319 35.0025
27 0.0000 1.286319 35.0025
28 0.0000 1.314092 35.7583
29 0.0000 1.724408 46.9235
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.446008
1 C : -0.446008
2 H : 0.148669
3 H : 0.148669
4 H : 0.148669
5 H : 0.148669
6 H : 0.148669
7 H : 0.148669
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.336368 s : 3.336368
pz : 1.086998 p : 3.109640
px : 0.935644
py : 1.086998
1 C s : 3.336368 s : 3.336368
pz : 1.086998 p : 3.109640
px : 0.935644
py : 1.086998
2 H s : 0.851331 s : 0.851331
3 H s : 0.851331 s : 0.851331
4 H s : 0.851331 s : 0.851331
5 H s : 0.851331 s : 0.851331
6 H s : 0.851331 s : 0.851331
7 H s : 0.851331 s : 0.851331
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.309931
1 C : -0.309931
2 H : 0.103310
3 H : 0.103310
4 H : 0.103310
5 H : 0.103310
6 H : 0.103310
7 H : 0.103310
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.961656 s : 2.961656
pz : 1.129479 p : 3.348275
px : 1.089317
py : 1.129479
1 C s : 2.961656 s : 2.961656
pz : 1.129479 p : 3.348275
px : 1.089317
py : 1.129479
2 H s : 0.896690 s : 0.896690
3 H s : 0.896690 s : 0.896690
4 H s : 0.896690 s : 0.896690
5 H s : 0.896690 s : 0.896690
6 H s : 0.896690 s : 0.896690
7 H s : 0.896690 s : 0.896690
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4460 6.0000 -0.4460 3.7334 3.7334 -0.0000
1 C 6.4460 6.0000 -0.4460 3.7334 3.7334 -0.0000
2 H 0.8513 1.0000 0.1487 0.9311 0.9311 0.0000
3 H 0.8513 1.0000 0.1487 0.9311 0.9311 -0.0000
4 H 0.8513 1.0000 0.1487 0.9311 0.9311 -0.0000
5 H 0.8513 1.0000 0.1487 0.9311 0.9311 0.0000
6 H 0.8513 1.0000 0.1487 0.9311 0.9311 -0.0000
7 H 0.8513 1.0000 0.1487 0.9311 0.9311 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9010 B( 0-C , 2-H ) : 0.9659 B( 0-C , 3-H ) : 0.9659
B( 0-C , 4-H ) : 0.9659 B( 1-C , 5-H ) : 0.9659 B( 1-C , 6-H ) : 0.9659
B( 1-C , 7-H ) : 0.9659
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.495 sec
Sum of individual times .... 1.447 sec ( 96.8%)
Fock matrix formation .... 1.441 sec ( 96.4%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.187384413372
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.880 sec (= 0.031 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 19.2 %
SCF iterations ... 1.519 sec (= 0.025 min) 80.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 149 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.43 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.430000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.822142 -1.011003 0.000000
H 1.822142 0.505501 -0.875554
H 1.822142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.702308371507390 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.443349484769032 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.443349484769032 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.443349484769032 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.430000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.702308 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 43.6787690947 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.843e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1906464066 0.000000000000 0.00125181 0.00014449 0.0047369 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19067250 -0.0000260961 0.000720 0.000720 0.003243 0.000412
*** Restarting incremental Fock matrix formation ***
2 -79.19074637 -0.0000738684 0.000654 0.000612 0.000740 0.000117
3 -79.19075179 -0.0000054215 0.000369 0.000379 0.000460 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19075231 Eh -2154.88992 eV
Components:
Nuclear Repulsion : 43.67876909 Eh 1188.55973 eV
Electronic Energy : -122.86952140 Eh -3343.44966 eV
One Electron Energy: -191.74924064 Eh -5217.76210 eV
Two Electron Energy: 68.87971924 Eh 1874.31245 eV
Virial components:
Potential Energy : -158.74960806 Eh -4319.79645 eV
Kinetic Energy : 79.55885575 Eh 2164.90653 eV
Virial Ratio : 1.99537319
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.1420e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.6757e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8009e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.4678e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.0957e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.202824 -304.8443
1 2.0000 -11.201940 -304.8203
2 2.0000 -1.050236 -28.5784
3 2.0000 -0.838159 -22.8075
4 2.0000 -0.611789 -16.6476
5 2.0000 -0.611789 -16.6476
6 2.0000 -0.530341 -14.4313
7 2.0000 -0.474112 -12.9012
8 2.0000 -0.474112 -12.9012
9 0.0000 0.240801 6.5525
10 0.0000 0.308301 8.3893
11 0.0000 0.310604 8.4520
12 0.0000 0.310604 8.4520
13 0.0000 0.338133 9.2011
14 0.0000 0.338133 9.2011
15 0.0000 0.435500 11.8506
16 0.0000 0.693955 18.8835
17 0.0000 0.775744 21.1091
18 0.0000 0.775744 21.1091
19 0.0000 0.852825 23.2065
20 0.0000 0.852825 23.2065
21 0.0000 1.042743 28.3745
22 0.0000 1.199258 32.6335
23 0.0000 1.199258 32.6335
24 0.0000 1.232824 33.5468
25 0.0000 1.273648 34.6577
26 0.0000 1.282661 34.9030
27 0.0000 1.282661 34.9030
28 0.0000 1.312497 35.7149
29 0.0000 1.720844 46.8265
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.447278
1 C : -0.447278
2 H : 0.149093
3 H : 0.149093
4 H : 0.149093
5 H : 0.149093
6 H : 0.149093
7 H : 0.149093
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.338584 s : 3.338584
pz : 1.085996 p : 3.108693
px : 0.936702
py : 1.085996
1 C s : 3.338584 s : 3.338584
pz : 1.085996 p : 3.108693
px : 0.936702
py : 1.085996
2 H s : 0.850907 s : 0.850907
3 H s : 0.850907 s : 0.850907
4 H s : 0.850907 s : 0.850907
5 H s : 0.850907 s : 0.850907
6 H s : 0.850907 s : 0.850907
7 H s : 0.850907 s : 0.850907
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.310836
1 C : -0.310836
2 H : 0.103612
3 H : 0.103612
4 H : 0.103612
5 H : 0.103612
6 H : 0.103612
7 H : 0.103612
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.965341 s : 2.965341
pz : 1.130094 p : 3.345495
px : 1.085308
py : 1.130094
1 C s : 2.965341 s : 2.965341
pz : 1.130094 p : 3.345495
px : 1.085308
py : 1.130094
2 H s : 0.896388 s : 0.896388
3 H s : 0.896388 s : 0.896388
4 H s : 0.896388 s : 0.896388
5 H s : 0.896388 s : 0.896388
6 H s : 0.896388 s : 0.896388
7 H s : 0.896388 s : 0.896388
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4473 6.0000 -0.4473 3.7392 3.7392 -0.0000
1 C 6.4473 6.0000 -0.4473 3.7392 3.7392 -0.0000
2 H 0.8509 1.0000 0.1491 0.9310 0.9310 -0.0000
3 H 0.8509 1.0000 0.1491 0.9310 0.9310 0.0000
4 H 0.8509 1.0000 0.1491 0.9310 0.9310 -0.0000
5 H 0.8509 1.0000 0.1491 0.9310 0.9310 -0.0000
6 H 0.8509 1.0000 0.1491 0.9310 0.9310 -0.0000
7 H 0.8509 1.0000 0.1491 0.9310 0.9310 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9054 B( 0-C , 2-H ) : 0.9651 B( 0-C , 3-H ) : 0.9651
B( 0-C , 4-H ) : 0.9651 B( 1-C , 5-H ) : 0.9651 B( 1-C , 6-H ) : 0.9651
B( 1-C , 7-H ) : 0.9651
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.506 sec
Sum of individual times .... 1.440 sec ( 95.6%)
Fock matrix formation .... 1.433 sec ( 95.1%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.003 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.190752306895
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.892 sec (= 0.032 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 19.1 %
SCF iterations ... 1.531 sec (= 0.026 min) 80.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 178 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.45 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.450000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.842142 -1.011003 0.000000
H 1.842142 0.505501 -0.875554
H 1.842142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.740102894185815 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.481144007447457 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.481144007447457 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.481144007447457 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.450000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.740103 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 43.4065516882 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.259e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1932620597 0.000000000000 0.00122479 0.00014104 0.0046815 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19328705 -0.0000249917 0.000713 0.000713 0.003167 0.000403
*** Restarting incremental Fock matrix formation ***
2 -79.19335814 -0.0000710853 0.000639 0.000617 0.000718 0.000115
3 -79.19336339 -0.0000052571 0.000363 0.000376 0.000460 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19336389 Eh -2154.96099 eV
Components:
Nuclear Repulsion : 43.40655169 Eh 1181.15232 eV
Electronic Energy : -122.59991558 Eh -3336.11331 eV
One Electron Energy: -191.22288346 Eh -5203.43920 eV
Two Electron Energy: 68.62296788 Eh 1867.32589 eV
Virial components:
Potential Energy : -158.70378774 Eh -4318.54962 eV
Kinetic Energy : 79.51042385 Eh 2163.58863 eV
Virial Ratio : 1.99601235
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.9670e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.7693e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8305e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.5066e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.0915e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.204404 -304.8873
1 2.0000 -11.203601 -304.8655
2 2.0000 -1.044264 -28.4159
3 2.0000 -0.840206 -22.8632
4 2.0000 -0.608856 -16.5678
5 2.0000 -0.608856 -16.5678
6 2.0000 -0.525739 -14.3061
7 2.0000 -0.476479 -12.9657
8 2.0000 -0.476479 -12.9657
9 0.0000 0.240933 6.5561
10 0.0000 0.306977 8.3533
11 0.0000 0.311787 8.4841
12 0.0000 0.311787 8.4841
13 0.0000 0.337928 9.1955
14 0.0000 0.337928 9.1955
15 0.0000 0.429891 11.6979
16 0.0000 0.702838 19.1252
17 0.0000 0.771881 21.0040
18 0.0000 0.771881 21.0040
19 0.0000 0.854511 23.2524
20 0.0000 0.854511 23.2524
21 0.0000 1.022770 27.8310
22 0.0000 1.203182 32.7402
23 0.0000 1.203182 32.7402
24 0.0000 1.231645 33.5148
25 0.0000 1.272072 34.6148
26 0.0000 1.279072 34.8053
27 0.0000 1.279072 34.8053
28 0.0000 1.311313 35.6826
29 0.0000 1.717007 46.7221
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.448478
1 C : -0.448478
2 H : 0.149493
3 H : 0.149493
4 H : 0.149493
5 H : 0.149493
6 H : 0.149493
7 H : 0.149493
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.340802 s : 3.340802
pz : 1.084972 p : 3.107676
px : 0.937732
py : 1.084972
1 C s : 3.340802 s : 3.340802
pz : 1.084972 p : 3.107676
px : 0.937732
py : 1.084972
2 H s : 0.850507 s : 0.850507
3 H s : 0.850507 s : 0.850507
4 H s : 0.850507 s : 0.850507
5 H s : 0.850507 s : 0.850507
6 H s : 0.850507 s : 0.850507
7 H s : 0.850507 s : 0.850507
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.311703
1 C : -0.311703
2 H : 0.103901
3 H : 0.103901
4 H : 0.103901
5 H : 0.103901
6 H : 0.103901
7 H : 0.103901
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.969003 s : 2.969003
pz : 1.130658 p : 3.342699
px : 1.081384
py : 1.130658
1 C s : 2.969003 s : 2.969003
pz : 1.130658 p : 3.342699
px : 1.081384
py : 1.130658
2 H s : 0.896099 s : 0.896099
3 H s : 0.896099 s : 0.896099
4 H s : 0.896099 s : 0.896099
5 H s : 0.896099 s : 0.896099
6 H s : 0.896099 s : 0.896099
7 H s : 0.896099 s : 0.896099
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4485 6.0000 -0.4485 3.7448 3.7448 -0.0000
1 C 6.4485 6.0000 -0.4485 3.7448 3.7448 -0.0000
2 H 0.8505 1.0000 0.1495 0.9310 0.9310 0.0000
3 H 0.8505 1.0000 0.1495 0.9310 0.9310 -0.0000
4 H 0.8505 1.0000 0.1495 0.9310 0.9310 -0.0000
5 H 0.8505 1.0000 0.1495 0.9310 0.9310 0.0000
6 H 0.8505 1.0000 0.1495 0.9310 0.9310 -0.0000
7 H 0.8505 1.0000 0.1495 0.9310 0.9310 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9097 B( 0-C , 2-H ) : 0.9644 B( 0-C , 3-H ) : 0.9644
B( 0-C , 4-H ) : 0.9644 B( 1-C , 5-H ) : 0.9644 B( 1-C , 6-H ) : 0.9644
B( 1-C , 7-H ) : 0.9644
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.553 sec
Sum of individual times .... 1.509 sec ( 97.2%)
Fock matrix formation .... 1.503 sec ( 96.8%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.193363890469
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.939 sec (= 0.032 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 18.6 %
SCF iterations ... 1.578 sec (= 0.026 min) 81.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 202 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.47 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.470000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.862142 -1.011003 0.000000
H 1.862142 0.505501 -0.875554
H 1.862142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.777897416864240 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.518938530125882 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.518938530125882 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.518938530125882 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.470000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.777897 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 43.1405498986 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.679e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1951919740 0.000000000000 0.00119668 0.00013758 0.0046243 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19521591 -0.0000239370 0.000706 0.000706 0.003089 0.000393
*** Restarting incremental Fock matrix formation ***
2 -79.19528431 -0.0000684014 0.000632 0.000620 0.000708 0.000112
3 -79.19528941 -0.0000050988 0.000357 0.000373 0.000458 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19528989 Eh -2155.01340 eV
Components:
Nuclear Repulsion : 43.14054990 Eh 1173.91404 eV
Electronic Energy : -122.33583979 Eh -3328.92744 eV
One Electron Energy: -190.70688006 Eh -5189.39803 eV
Two Electron Energy: 68.37104027 Eh 1860.47059 eV
Virial components:
Potential Energy : -158.65988719 Eh -4317.35502 eV
Kinetic Energy : 79.46459730 Eh 2162.34162 eV
Virial Ratio : 1.99661098
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.8085e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.9235e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8330e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.6562e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.0684e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.206002 -304.9308
1 2.0000 -11.205271 -304.9109
2 2.0000 -1.038524 -28.2597
3 2.0000 -0.842220 -22.9180
4 2.0000 -0.606056 -16.4916
5 2.0000 -0.606056 -16.4916
6 2.0000 -0.521131 -14.1807
7 2.0000 -0.478780 -13.0283
8 2.0000 -0.478780 -13.0283
9 0.0000 0.241079 6.5601
10 0.0000 0.305594 8.3156
11 0.0000 0.312912 8.5148
12 0.0000 0.312912 8.5148
13 0.0000 0.337733 9.1902
14 0.0000 0.337733 9.1902
15 0.0000 0.424155 11.5418
16 0.0000 0.711758 19.3679
17 0.0000 0.768080 20.9005
18 0.0000 0.768080 20.9005
19 0.0000 0.856236 23.2994
20 0.0000 0.856236 23.2994
21 0.0000 1.003978 27.3196
22 0.0000 1.206896 32.8413
23 0.0000 1.206896 32.8413
24 0.0000 1.230261 33.4771
25 0.0000 1.270692 34.5773
26 0.0000 1.275551 34.7095
27 0.0000 1.275551 34.7095
28 0.0000 1.310509 35.6608
29 0.0000 1.712913 46.6107
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.449606
1 C : -0.449606
2 H : 0.149869
3 H : 0.149869
4 H : 0.149869
5 H : 0.149869
6 H : 0.149869
7 H : 0.149869
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.343010 s : 3.343010
pz : 1.083932 p : 3.106596
px : 0.938732
py : 1.083932
1 C s : 3.343010 s : 3.343010
pz : 1.083932 p : 3.106596
px : 0.938732
py : 1.083932
2 H s : 0.850131 s : 0.850131
3 H s : 0.850131 s : 0.850131
4 H s : 0.850131 s : 0.850131
5 H s : 0.850131 s : 0.850131
6 H s : 0.850131 s : 0.850131
7 H s : 0.850131 s : 0.850131
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.312532
1 C : -0.312532
2 H : 0.104177
3 H : 0.104177
4 H : 0.104177
5 H : 0.104177
6 H : 0.104177
7 H : 0.104177
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.972641 s : 2.972641
pz : 1.131173 p : 3.339891
px : 1.077546
py : 1.131173
1 C s : 2.972641 s : 2.972641
pz : 1.131173 p : 3.339891
px : 1.077546
py : 1.131173
2 H s : 0.895823 s : 0.895823
3 H s : 0.895823 s : 0.895823
4 H s : 0.895823 s : 0.895823
5 H s : 0.895823 s : 0.895823
6 H s : 0.895823 s : 0.895823
7 H s : 0.895823 s : 0.895823
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4496 6.0000 -0.4496 3.7501 3.7501 -0.0000
1 C 6.4496 6.0000 -0.4496 3.7501 3.7501 -0.0000
2 H 0.8501 1.0000 0.1499 0.9309 0.9309 0.0000
3 H 0.8501 1.0000 0.1499 0.9309 0.9309 -0.0000
4 H 0.8501 1.0000 0.1499 0.9309 0.9309 0.0000
5 H 0.8501 1.0000 0.1499 0.9309 0.9309 0.0000
6 H 0.8501 1.0000 0.1499 0.9309 0.9309 0.0000
7 H 0.8501 1.0000 0.1499 0.9309 0.9309 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9139 B( 0-C , 2-H ) : 0.9637 B( 0-C , 3-H ) : 0.9637
B( 0-C , 4-H ) : 0.9637 B( 1-C , 5-H ) : 0.9637 B( 1-C , 6-H ) : 0.9637
B( 1-C , 7-H ) : 0.9637
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.529 sec
Sum of individual times .... 1.484 sec ( 97.1%)
Fock matrix formation .... 1.478 sec ( 96.7%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195289892176
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.914 sec (= 0.032 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 18.8 %
SCF iterations ... 1.554 sec (= 0.026 min) 81.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 161 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.49 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.490000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.882142 -1.011003 0.000000
H 1.882142 0.505501 -0.875554
H 1.882142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.815691939542665 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.556733052804308 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.556733052804308 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.556733052804308 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.490000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.815692 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.8805430266 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.100e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1965007320 0.000000000000 0.00116729 0.00013409 0.0045654 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19652366 -0.0000229261 0.000698 0.000698 0.003007 0.000384
*** Restarting incremental Fock matrix formation ***
2 -79.19658946 -0.0000658035 0.000633 0.000623 0.000699 0.000110
3 -79.19659441 -0.0000049455 0.000350 0.000369 0.000456 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19659487 Eh -2155.04891 eV
Components:
Nuclear Repulsion : 42.88054303 Eh 1166.83890 eV
Electronic Energy : -122.07713790 Eh -3321.88780 eV
One Electron Energy: -190.20095507 Eh -5175.63111 eV
Two Electron Energy: 68.12381717 Eh 1853.74331 eV
Virial components:
Potential Energy : -158.61781421 Eh -4316.21016 eV
Kinetic Energy : 79.42121934 Eh 2161.16125 eV
Virial Ratio : 1.99717173
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.6403e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.0494e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8093e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.7809e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.0370e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.207613 -304.9747
1 2.0000 -11.206945 -304.9565
2 2.0000 -1.033012 -28.1097
3 2.0000 -0.844200 -22.9718
4 2.0000 -0.603381 -16.4188
5 2.0000 -0.603381 -16.4188
6 2.0000 -0.516522 -14.0553
7 2.0000 -0.481017 -13.0891
8 2.0000 -0.481017 -13.0891
9 0.0000 0.241239 6.5644
10 0.0000 0.304144 8.2762
11 0.0000 0.313983 8.5439
12 0.0000 0.313983 8.5439
13 0.0000 0.337548 9.1851
14 0.0000 0.337548 9.1851
15 0.0000 0.418313 11.3829
16 0.0000 0.720692 19.6110
17 0.0000 0.764343 20.7988
18 0.0000 0.764343 20.7988
19 0.0000 0.857993 23.3472
20 0.0000 0.857993 23.3472
21 0.0000 0.986356 26.8401
22 0.0000 1.210402 32.9367
23 0.0000 1.210402 32.9367
24 0.0000 1.228684 33.4342
25 0.0000 1.269459 34.5437
26 0.0000 1.272097 34.6155
27 0.0000 1.272097 34.6155
28 0.0000 1.310049 35.6482
29 0.0000 1.708580 46.4928
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.450659
1 C : -0.450659
2 H : 0.150220
3 H : 0.150220
4 H : 0.150220
5 H : 0.150220
6 H : 0.150220
7 H : 0.150220
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.345200 s : 3.345200
pz : 1.082878 p : 3.105459
px : 0.939703
py : 1.082878
1 C s : 3.345200 s : 3.345200
pz : 1.082878 p : 3.105459
px : 0.939703
py : 1.082878
2 H s : 0.849780 s : 0.849780
3 H s : 0.849780 s : 0.849780
4 H s : 0.849780 s : 0.849780
5 H s : 0.849780 s : 0.849780
6 H s : 0.849780 s : 0.849780
7 H s : 0.849780 s : 0.849780
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.313323
1 C : -0.313323
2 H : 0.104441
3 H : 0.104441
4 H : 0.104441
5 H : 0.104441
6 H : 0.104441
7 H : 0.104441
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.976250 s : 2.976250
pz : 1.131641 p : 3.337073
px : 1.073791
py : 1.131641
1 C s : 2.976250 s : 2.976250
pz : 1.131641 p : 3.337073
px : 1.073791
py : 1.131641
2 H s : 0.895559 s : 0.895559
3 H s : 0.895559 s : 0.895559
4 H s : 0.895559 s : 0.895559
5 H s : 0.895559 s : 0.895559
6 H s : 0.895559 s : 0.895559
7 H s : 0.895559 s : 0.895559
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4507 6.0000 -0.4507 3.7552 3.7552 -0.0000
1 C 6.4507 6.0000 -0.4507 3.7552 3.7552 -0.0000
2 H 0.8498 1.0000 0.1502 0.9308 0.9308 -0.0000
3 H 0.8498 1.0000 0.1502 0.9308 0.9308 -0.0000
4 H 0.8498 1.0000 0.1502 0.9308 0.9308 0.0000
5 H 0.8498 1.0000 0.1502 0.9308 0.9308 -0.0000
6 H 0.8498 1.0000 0.1502 0.9308 0.9308 0.0000
7 H 0.8498 1.0000 0.1502 0.9308 0.9308 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9181 B( 0-C , 2-H ) : 0.9630 B( 0-C , 3-H ) : 0.9630
B( 0-C , 4-H ) : 0.9630 B( 1-C , 5-H ) : 0.9630 B( 1-C , 6-H ) : 0.9630
B( 1-C , 7-H ) : 0.9630
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.518 sec
Sum of individual times .... 1.473 sec ( 97.0%)
Fock matrix formation .... 1.467 sec ( 96.6%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.196594871088
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.905 sec (= 0.032 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 19.0 %
SCF iterations ... 1.544 sec (= 0.026 min) 81.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 180 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.51 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.510000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.902142 -1.011003 0.000000
H 1.902142 0.505501 -0.875554
H 1.902142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.853486462221090 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.594527575482732 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.594527575482732 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.594527575482732 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.510000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.853486 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.6263212202 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.523e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1972472927 0.000000000000 0.00113653 0.00013060 0.0045046 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19726925 -0.0000219536 0.000689 0.000689 0.002920 0.000375
*** Restarting incremental Fock matrix formation ***
2 -79.19733253 -0.0000632804 0.000632 0.000625 0.000689 0.000109
3 -79.19733732 -0.0000047943 0.000344 0.000365 0.000453 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19733777 Eh -2155.06912 eV
Components:
Nuclear Repulsion : 42.62632122 Eh 1159.92117 eV
Electronic Energy : -121.82365899 Eh -3314.99029 eV
One Electron Energy: -189.70484199 Eh -5162.13119 eV
Two Electron Energy: 67.88118300 Eh 1847.14090 eV
Virial components:
Potential Energy : -158.57748173 Eh -4315.11265 eV
Kinetic Energy : 79.38014396 Eh 2160.04353 eV
Virial Ratio : 1.99769708
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.5041e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.1474e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.7610e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.8804e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.9883e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209231 -305.0187
1 2.0000 -11.208619 -305.0020
2 2.0000 -1.027725 -27.9658
3 2.0000 -0.846146 -23.0248
4 2.0000 -0.600826 -16.3493
5 2.0000 -0.600826 -16.3493
6 2.0000 -0.511916 -13.9299
7 2.0000 -0.483190 -13.1483
8 2.0000 -0.483190 -13.1483
9 0.0000 0.241411 6.5691
10 0.0000 0.302618 8.2347
11 0.0000 0.315003 8.5717
12 0.0000 0.315003 8.5717
13 0.0000 0.337371 9.1803
14 0.0000 0.337371 9.1803
15 0.0000 0.412386 11.2216
16 0.0000 0.729618 19.8539
17 0.0000 0.760673 20.6990
18 0.0000 0.760673 20.6990
19 0.0000 0.859774 23.3956
20 0.0000 0.859774 23.3956
21 0.0000 0.969876 26.3917
22 0.0000 1.213707 33.0266
23 0.0000 1.213707 33.0266
24 0.0000 1.226932 33.3865
25 0.0000 1.268338 34.5132
26 0.0000 1.268710 34.5234
27 0.0000 1.268710 34.5234
28 0.0000 1.309886 35.6438
29 0.0000 1.704025 46.3689
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451632
1 C : -0.451632
2 H : 0.150544
3 H : 0.150544
4 H : 0.150544
5 H : 0.150544
6 H : 0.150544
7 H : 0.150544
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.347362 s : 3.347362
pz : 1.081812 p : 3.104270
px : 0.940646
py : 1.081812
1 C s : 3.347362 s : 3.347362
pz : 1.081812 p : 3.104270
px : 0.940646
py : 1.081812
2 H s : 0.849456 s : 0.849456
3 H s : 0.849456 s : 0.849456
4 H s : 0.849456 s : 0.849456
5 H s : 0.849456 s : 0.849456
6 H s : 0.849456 s : 0.849456
7 H s : 0.849456 s : 0.849456
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314077
1 C : -0.314077
2 H : 0.104692
3 H : 0.104692
4 H : 0.104692
5 H : 0.104692
6 H : 0.104692
7 H : 0.104692
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.979827 s : 2.979827
pz : 1.132065 p : 3.334250
px : 1.070119
py : 1.132065
1 C s : 2.979827 s : 2.979827
pz : 1.132065 p : 3.334250
px : 1.070119
py : 1.132065
2 H s : 0.895308 s : 0.895308
3 H s : 0.895308 s : 0.895308
4 H s : 0.895308 s : 0.895308
5 H s : 0.895308 s : 0.895308
6 H s : 0.895308 s : 0.895308
7 H s : 0.895308 s : 0.895308
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4516 6.0000 -0.4516 3.7601 3.7601 -0.0000
1 C 6.4516 6.0000 -0.4516 3.7601 3.7601 -0.0000
2 H 0.8495 1.0000 0.1505 0.9307 0.9307 0.0000
3 H 0.8495 1.0000 0.1505 0.9307 0.9307 -0.0000
4 H 0.8495 1.0000 0.1505 0.9307 0.9307 -0.0000
5 H 0.8495 1.0000 0.1505 0.9307 0.9307 0.0000
6 H 0.8495 1.0000 0.1505 0.9307 0.9307 -0.0000
7 H 0.8495 1.0000 0.1505 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9221 B( 0-C , 2-H ) : 0.9622 B( 0-C , 3-H ) : 0.9622
B( 0-C , 4-H ) : 0.9622 B( 1-C , 5-H ) : 0.9622 B( 1-C , 6-H ) : 0.9622
B( 1-C , 7-H ) : 0.9622
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.501 sec
Sum of individual times .... 1.461 sec ( 97.3%)
Fock matrix formation .... 1.454 sec ( 96.9%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197337771387
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.889 sec (= 0.031 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 19.2 %
SCF iterations ... 1.526 sec (= 0.025 min) 80.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 143 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.53 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.530000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922142 -1.011003 0.000000
H 1.922142 0.505501 -0.875554
H 1.922142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891280984899515 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632322098161157 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632322098161157 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632322098161157 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.530000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891281 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3776847907 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.946e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1974854563 0.000000000000 0.00110433 0.00012710 0.0044421 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19750647 -0.0000210156 0.000680 0.000680 0.002869 0.000365
*** Restarting incremental Fock matrix formation ***
2 -79.19756729 -0.0000608225 0.000630 0.000626 0.000677 0.000107
3 -79.19757194 -0.0000046452 0.000337 0.000360 0.000450 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757238 Eh -2155.07551 eV
Components:
Nuclear Repulsion : 42.37768479 Eh 1153.15543 eV
Electronic Energy : -121.57525717 Eh -3308.23093 eV
One Electron Energy: -189.21828287 Eh -5148.89124 eV
Two Electron Energy: 67.64302570 Eh 1840.66031 eV
Virial components:
Potential Energy : -158.53880776 Eh -4314.06028 eV
Kinetic Energy : 79.34123538 Eh 2158.98478 eV
Virial Ratio : 1.99818930
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.3714e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.2183e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.6899e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.9552e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.7264e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210851 -305.0628
1 2.0000 -11.210289 -305.0475
2 2.0000 -1.022656 -27.8279
3 2.0000 -0.848059 -23.0769
4 2.0000 -0.598386 -16.2829
5 2.0000 -0.598386 -16.2829
6 2.0000 -0.507318 -13.8048
7 2.0000 -0.485303 -13.2058
8 2.0000 -0.485303 -13.2058
9 0.0000 0.241596 6.5742
10 0.0000 0.301007 8.1908
11 0.0000 0.315973 8.5981
12 0.0000 0.315973 8.5981
13 0.0000 0.337203 9.1758
14 0.0000 0.337203 9.1758
15 0.0000 0.406401 11.0587
16 0.0000 0.738517 20.0961
17 0.0000 0.757073 20.6010
18 0.0000 0.757073 20.6010
19 0.0000 0.861573 23.4446
20 0.0000 0.861573 23.4446
21 0.0000 0.954503 25.9733
22 0.0000 1.216813 33.1112
23 0.0000 1.216813 33.1112
24 0.0000 1.225026 33.3347
25 0.0000 1.265391 34.4330
26 0.0000 1.265391 34.4330
27 0.0000 1.267305 34.4851
28 0.0000 1.309972 35.6462
29 0.0000 1.699268 46.2394
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452524
1 C : -0.452524
2 H : 0.150841
3 H : 0.150841
4 H : 0.150841
5 H : 0.150841
6 H : 0.150841
7 H : 0.150841
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349487 s : 3.349487
pz : 1.080738 p : 3.103037
px : 0.941560
py : 1.080738
1 C s : 3.349487 s : 3.349487
pz : 1.080738 p : 3.103037
px : 0.941560
py : 1.080738
2 H s : 0.849159 s : 0.849159
3 H s : 0.849159 s : 0.849159
4 H s : 0.849159 s : 0.849159
5 H s : 0.849159 s : 0.849159
6 H s : 0.849159 s : 0.849159
7 H s : 0.849159 s : 0.849159
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314793
1 C : -0.314793
2 H : 0.104931
3 H : 0.104931
4 H : 0.104931
5 H : 0.104931
6 H : 0.104931
7 H : 0.104931
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983369 s : 2.983369
pz : 1.132447 p : 3.331424
px : 1.066530
py : 1.132447
1 C s : 2.983369 s : 2.983369
pz : 1.132447 p : 3.331424
px : 1.066530
py : 1.132447
2 H s : 0.895069 s : 0.895069
3 H s : 0.895069 s : 0.895069
4 H s : 0.895069 s : 0.895069
5 H s : 0.895069 s : 0.895069
6 H s : 0.895069 s : 0.895069
7 H s : 0.895069 s : 0.895069
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4525 6.0000 -0.4525 3.7647 3.7647 0.0000
1 C 6.4525 6.0000 -0.4525 3.7647 3.7647 -0.0000
2 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
3 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
4 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
5 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.488 sec
Sum of individual times .... 1.452 sec ( 97.6%)
Fock matrix formation .... 1.436 sec ( 96.5%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.012 sec ( 0.8%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197572376756
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.872 sec (= 0.031 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 19.2 %
SCF iterations ... 1.513 sec (= 0.025 min) 80.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 118 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.55 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.550000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.942142 -1.011003 0.000000
H 1.942142 0.505501 -0.875554
H 1.942142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.929075507577940 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.670116620839583 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.670116620839583 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.670116620839583 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.550000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.929076 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.1344435797 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.037e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1972643079 0.000000000000 0.00107070 0.00012360 0.0043777 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19728442 -0.0000201083 0.000671 0.000671 0.002837 0.000356
*** Restarting incremental Fock matrix formation ***
2 -79.19734284 -0.0000584234 0.000626 0.000626 0.000664 0.000105
3 -79.19734734 -0.0000044974 0.000330 0.000355 0.000446 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19734776 Eh -2155.06939 eV
Components:
Nuclear Repulsion : 42.13444358 Eh 1146.53650 eV
Electronic Energy : -121.33179134 Eh -3301.60589 eV
One Electron Energy: -188.74102799 Eh -5135.90448 eV
Two Electron Energy: 67.40923665 Eh 1834.29858 eV
Virial components:
Potential Energy : -158.50171528 Eh -4313.05094 eV
Kinetic Energy : 79.30436752 Eh 2157.98155 eV
Virial Ratio : 1.99865052
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.2394e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.2633e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.5982e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.0061e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.8694e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.212467 -305.1067
1 2.0000 -11.211951 -305.0927
2 2.0000 -1.017801 -27.6958
3 2.0000 -0.849939 -23.1280
4 2.0000 -0.596056 -16.2195
5 2.0000 -0.596056 -16.2195
6 2.0000 -0.502732 -13.6800
7 2.0000 -0.487356 -13.2616
8 2.0000 -0.487356 -13.2616
9 0.0000 0.241792 6.5795
10 0.0000 0.299298 8.1443
11 0.0000 0.316896 8.6232
12 0.0000 0.316896 8.6232
13 0.0000 0.337043 9.1714
14 0.0000 0.337043 9.1714
15 0.0000 0.400385 10.8950
16 0.0000 0.747366 20.3369
17 0.0000 0.753545 20.5050
18 0.0000 0.753545 20.5050
19 0.0000 0.863381 23.4938
20 0.0000 0.863381 23.4938
21 0.0000 0.940195 25.5840
22 0.0000 1.219727 33.1905
23 0.0000 1.219727 33.1905
24 0.0000 1.222987 33.2792
25 0.0000 1.262140 34.3446
26 0.0000 1.262140 34.3446
27 0.0000 1.266344 34.4590
28 0.0000 1.310257 35.6539
29 0.0000 1.694328 46.1050
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453329
1 C : -0.453329
2 H : 0.151110
3 H : 0.151110
4 H : 0.151110
5 H : 0.151110
6 H : 0.151110
7 H : 0.151110
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.351567 s : 3.351567
pz : 1.079657 p : 3.101763
px : 0.942448
py : 1.079657
1 C s : 3.351567 s : 3.351567
pz : 1.079657 p : 3.101763
px : 0.942448
py : 1.079657
2 H s : 0.848890 s : 0.848890
3 H s : 0.848890 s : 0.848890
4 H s : 0.848890 s : 0.848890
5 H s : 0.848890 s : 0.848890
6 H s : 0.848890 s : 0.848890
7 H s : 0.848890 s : 0.848890
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315471
1 C : -0.315471
2 H : 0.105157
3 H : 0.105157
4 H : 0.105157
5 H : 0.105157
6 H : 0.105157
7 H : 0.105157
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.986871 s : 2.986871
pz : 1.132789 p : 3.328599
px : 1.063022
py : 1.132789
1 C s : 2.986871 s : 2.986871
pz : 1.132789 p : 3.328599
px : 1.063022
py : 1.132789
2 H s : 0.894843 s : 0.894843
3 H s : 0.894843 s : 0.894843
4 H s : 0.894843 s : 0.894843
5 H s : 0.894843 s : 0.894843
6 H s : 0.894843 s : 0.894843
7 H s : 0.894843 s : 0.894843
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4533 6.0000 -0.4533 3.7691 3.7691 -0.0000
1 C 6.4533 6.0000 -0.4533 3.7691 3.7691 0.0000
2 H 0.8489 1.0000 0.1511 0.9306 0.9306 -0.0000
3 H 0.8489 1.0000 0.1511 0.9306 0.9306 0.0000
4 H 0.8489 1.0000 0.1511 0.9306 0.9306 -0.0000
5 H 0.8489 1.0000 0.1511 0.9306 0.9306 -0.0000
6 H 0.8489 1.0000 0.1511 0.9306 0.9306 -0.0000
7 H 0.8489 1.0000 0.1511 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9298 B( 0-C , 2-H ) : 0.9608 B( 0-C , 3-H ) : 0.9608
B( 0-C , 4-H ) : 0.9608 B( 1-C , 5-H ) : 0.9608 B( 1-C , 6-H ) : 0.9608
B( 1-C , 7-H ) : 0.9608
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.491 sec
Sum of individual times .... 1.436 sec ( 96.3%)
Fock matrix formation .... 1.430 sec ( 95.9%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197347760910
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.880 sec (= 0.031 min)
GTO integral calculation ... 0.364 sec (= 0.006 min) 19.3 %
SCF iterations ... 1.517 sec (= 0.025 min) 80.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 113 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.57 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.570000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.962142 -1.011003 0.000000
H 1.962142 0.505501 -0.875554
H 1.962142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.966870030256365 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.707911143518007 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.707911143518007 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.707911143518007 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.570000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.966870 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 41.8964163756 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.078e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1966286204 0.000000000000 0.00103571 0.00012011 0.0043115 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19664785 -0.0000192292 0.000661 0.000661 0.002802 0.000346
*** Restarting incremental Fock matrix formation ***
2 -79.19670393 -0.0000560771 0.000620 0.000625 0.000650 0.000104
3 -79.19670828 -0.0000043510 0.000323 0.000349 0.000441 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19670869 Eh -2155.05200 eV
Components:
Nuclear Repulsion : 41.89641638 Eh 1140.05945 eV
Electronic Energy : -121.09312506 Eh -3295.11145 eV
One Electron Energy: -188.27283555 Eh -5123.16431 eV
Two Electron Energy: 67.17971049 Eh 1828.05286 eV
Virial components:
Potential Energy : -158.46613203 Eh -4312.08267 eV
Kinetic Energy : 79.26942334 Eh 2157.03067 eV
Virial Ratio : 1.99908269
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1121e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.2839e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.4879e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.0343e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.7949e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.214077 -305.1505
1 2.0000 -11.213600 -305.1376
2 2.0000 -1.013154 -27.5693
3 2.0000 -0.851786 -23.1783
4 2.0000 -0.593832 -16.1590
5 2.0000 -0.593832 -16.1590
6 2.0000 -0.498162 -13.5557
7 2.0000 -0.489351 -13.3159
8 2.0000 -0.489351 -13.3159
9 0.0000 0.241999 6.5851
10 0.0000 0.297478 8.0948
11 0.0000 0.317775 8.6471
12 0.0000 0.317775 8.6471
13 0.0000 0.336891 9.1673
14 0.0000 0.336891 9.1673
15 0.0000 0.394369 10.7313
16 0.0000 0.750091 20.4110
17 0.0000 0.750091 20.4110
18 0.0000 0.756146 20.5758
19 0.0000 0.865193 23.5431
20 0.0000 0.865193 23.5431
21 0.0000 0.926908 25.2225
22 0.0000 1.220836 33.2206
23 0.0000 1.222454 33.2647
24 0.0000 1.222454 33.2647
25 0.0000 1.258957 34.2580
26 0.0000 1.258957 34.2580
27 0.0000 1.265442 34.4344
28 0.0000 1.310690 35.6657
29 0.0000 1.689222 45.9661
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.454048
1 C : -0.454048
2 H : 0.151349
3 H : 0.151349
4 H : 0.151349
5 H : 0.151349
6 H : 0.151349
7 H : 0.151349
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.353594 s : 3.353594
pz : 1.078571 p : 3.100454
px : 0.943311
py : 1.078571
1 C s : 3.353594 s : 3.353594
pz : 1.078571 p : 3.100454
px : 0.943311
py : 1.078571
2 H s : 0.848651 s : 0.848651
3 H s : 0.848651 s : 0.848651
4 H s : 0.848651 s : 0.848651
5 H s : 0.848651 s : 0.848651
6 H s : 0.848651 s : 0.848651
7 H s : 0.848651 s : 0.848651
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.316111
1 C : -0.316111
2 H : 0.105370
3 H : 0.105370
4 H : 0.105370
5 H : 0.105370
6 H : 0.105370
7 H : 0.105370
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.990331 s : 2.990331
pz : 1.133091 p : 3.325779
px : 1.059597
py : 1.133091
1 C s : 2.990331 s : 2.990331
pz : 1.133091 p : 3.325779
px : 1.059597
py : 1.133091
2 H s : 0.894630 s : 0.894630
3 H s : 0.894630 s : 0.894630
4 H s : 0.894630 s : 0.894630
5 H s : 0.894630 s : 0.894630
6 H s : 0.894630 s : 0.894630
7 H s : 0.894630 s : 0.894630
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4540 6.0000 -0.4540 3.7733 3.7733 0.0000
1 C 6.4540 6.0000 -0.4540 3.7733 3.7733 -0.0000
2 H 0.8487 1.0000 0.1513 0.9305 0.9305 -0.0000
3 H 0.8487 1.0000 0.1513 0.9305 0.9305 0.0000
4 H 0.8487 1.0000 0.1513 0.9305 0.9305 -0.0000
5 H 0.8487 1.0000 0.1513 0.9305 0.9305 -0.0000
6 H 0.8487 1.0000 0.1513 0.9305 0.9305 -0.0000
7 H 0.8487 1.0000 0.1513 0.9305 0.9305 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9334 B( 0-C , 2-H ) : 0.9601 B( 0-C , 3-H ) : 0.9601
B( 0-C , 4-H ) : 0.9601 B( 1-C , 5-H ) : 0.9601 B( 1-C , 6-H ) : 0.9601
B( 1-C , 7-H ) : 0.9601
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.534 sec
Sum of individual times .... 1.453 sec ( 94.7%)
Fock matrix formation .... 1.447 sec ( 94.3%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.196708688949
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.921 sec (= 0.032 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 18.8 %
SCF iterations ... 1.559 sec (= 0.026 min) 81.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 212 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.59 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.590000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.982142 -1.011003 0.000000
H 1.982142 0.505501 -0.875554
H 1.982142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.004664552934790 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.745705666196433 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.745705666196433 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.745705666196433 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.590000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.004665 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 41.6634303721 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.120e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1956192202 0.000000000000 0.00099945 0.00011665 0.0042435 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.19563760 -0.0000183758 0.000650 0.000650 0.002765 0.000337
*** Restarting incremental Fock matrix formation ***
2 -79.19569138 -0.0000537802 0.000614 0.000624 0.000635 0.000102
3 -79.19569558 -0.0000042039 0.000316 0.000342 0.000435 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19569598 Eh -2155.02445 eV
Components:
Nuclear Repulsion : 41.66343037 Eh 1133.71958 eV
Electronic Energy : -120.85912635 Eh -3288.74402 eV
One Electron Energy: -187.81347133 Eh -5110.66438 eV
Two Electron Energy: 66.95434498 Eh 1821.92035 eV
Virial components:
Potential Energy : -158.43199032 Eh -4311.15363 eV
Kinetic Energy : 79.23629434 Eh 2156.12918 eV
Virial Ratio : 1.99948763
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.9861e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.2818e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.3615e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.0412e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.7135e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.215676 -305.1941
1 2.0000 -11.215235 -305.1821
2 2.0000 -1.008710 -27.4484
3 2.0000 -0.853599 -23.2276
4 2.0000 -0.591709 -16.1012
5 2.0000 -0.591709 -16.1012
6 2.0000 -0.493610 -13.4318
7 2.0000 -0.491290 -13.3687
8 2.0000 -0.491290 -13.3687
9 0.0000 0.242215 6.5910
10 0.0000 0.295532 8.0418
11 0.0000 0.318611 8.6698
12 0.0000 0.318611 8.6698
13 0.0000 0.336746 9.1633
14 0.0000 0.336746 9.1633
15 0.0000 0.388388 10.5686
16 0.0000 0.746713 20.3191
17 0.0000 0.746713 20.3191
18 0.0000 0.764836 20.8122
19 0.0000 0.867001 23.5923
20 0.0000 0.867001 23.5923
21 0.0000 0.914596 24.8874
22 0.0000 1.218592 33.1596
23 0.0000 1.224999 33.3339
24 0.0000 1.224999 33.3339
25 0.0000 1.255843 34.1732
26 0.0000 1.255843 34.1732
27 0.0000 1.264590 34.4112
28 0.0000 1.311219 35.6801
29 0.0000 1.683971 45.8232
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.454676
1 C : -0.454676
2 H : 0.151559
3 H : 0.151559
4 H : 0.151559
5 H : 0.151559
6 H : 0.151559
7 H : 0.151559
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.355562 s : 3.355562
pz : 1.077483 p : 3.099114
px : 0.944148
py : 1.077483
1 C s : 3.355562 s : 3.355562
pz : 1.077483 p : 3.099114
px : 0.944148
py : 1.077483
2 H s : 0.848441 s : 0.848441
3 H s : 0.848441 s : 0.848441
4 H s : 0.848441 s : 0.848441
5 H s : 0.848441 s : 0.848441
6 H s : 0.848441 s : 0.848441
7 H s : 0.848441 s : 0.848441
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.316713
1 C : -0.316713
2 H : 0.105571
3 H : 0.105571
4 H : 0.105571
5 H : 0.105571
6 H : 0.105571
7 H : 0.105571
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.993745 s : 2.993745
pz : 1.133358 p : 3.322968
px : 1.056253
py : 1.133358
1 C s : 2.993745 s : 2.993745
pz : 1.133358 p : 3.322968
px : 1.056253
py : 1.133358
2 H s : 0.894429 s : 0.894429
3 H s : 0.894429 s : 0.894429
4 H s : 0.894429 s : 0.894429
5 H s : 0.894429 s : 0.894429
6 H s : 0.894429 s : 0.894429
7 H s : 0.894429 s : 0.894429
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4547 6.0000 -0.4547 3.7773 3.7773 -0.0000
1 C 6.4547 6.0000 -0.4547 3.7773 3.7773 -0.0000
2 H 0.8484 1.0000 0.1516 0.9304 0.9304 -0.0000
3 H 0.8484 1.0000 0.1516 0.9304 0.9304 0.0000
4 H 0.8484 1.0000 0.1516 0.9304 0.9304 -0.0000
5 H 0.8484 1.0000 0.1516 0.9304 0.9304 -0.0000
6 H 0.8484 1.0000 0.1516 0.9304 0.9304 -0.0000
7 H 0.8484 1.0000 0.1516 0.9304 0.9304 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9370 B( 0-C , 2-H ) : 0.9595 B( 0-C , 3-H ) : 0.9595
B( 0-C , 4-H ) : 0.9595 B( 1-C , 5-H ) : 0.9595 B( 1-C , 6-H ) : 0.9595
B( 1-C , 7-H ) : 0.9595
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.485 sec
Sum of individual times .... 1.438 sec ( 96.8%)
Fock matrix formation .... 1.432 sec ( 96.4%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195695978719
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.880 sec (= 0.031 min)
GTO integral calculation ... 0.368 sec (= 0.006 min) 19.6 %
SCF iterations ... 1.512 sec (= 0.025 min) 80.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 132 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.61 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.610000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.002142 -1.011003 0.000000
H 2.002142 0.505501 -0.875554
H 2.002142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.042459075613215 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.783500188874858 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.783500188874858 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.783500188874858 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.610000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.042459 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 41.4353206676 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.161e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19427332 -79.1942733231 0.003239 0.003239 0.003207 0.000377
*** Restarting incremental Fock matrix formation ***
1 -79.19433681 -0.0000634853 0.000974 0.000847 0.000983 0.000148
2 -79.19434604 -0.0000092358 0.000391 0.000437 0.000559 0.000069
3 -79.19434684 -0.0000007944 0.000051 0.000049 0.000062 0.000010
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19434686 Eh -2154.98774 eV
Components:
Nuclear Repulsion : 41.43532067 Eh 1127.51240 eV
Electronic Energy : -120.62966753 Eh -3282.50013 eV
One Electron Energy: -187.36268327 Eh -5098.39781 eV
Two Electron Energy: 66.73301574 Eh 1815.89768 eV
Virial components:
Potential Energy : -158.39919609 Eh -4310.26126 eV
Kinetic Energy : 79.20484923 Eh 2155.27352 eV
Virial Ratio : 1.99986740
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.3419e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.3518e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.7645e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.2952e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 7.8544e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.217134 -305.2337
1 2.0000 -11.216726 -305.2226
2 2.0000 -1.004410 -27.3314
3 2.0000 -0.855339 -23.2750
4 2.0000 -0.589645 -16.0451
5 2.0000 -0.589645 -16.0451
6 2.0000 -0.493139 -13.4190
7 2.0000 -0.493139 -13.4190
8 2.0000 -0.489028 -13.3071
9 0.0000 0.242456 6.5976
10 0.0000 0.293461 7.9855
11 0.0000 0.319424 8.6920
12 0.0000 0.319424 8.6920
13 0.0000 0.336626 9.1601
14 0.0000 0.336626 9.1601
15 0.0000 0.382508 10.4086
16 0.0000 0.743441 20.2300
17 0.0000 0.743441 20.2300
18 0.0000 0.773449 21.0466
19 0.0000 0.868831 23.6421
20 0.0000 0.868831 23.6421
21 0.0000 0.903269 24.5792
22 0.0000 1.216298 33.0971
23 0.0000 1.227404 33.3994
24 0.0000 1.227404 33.3994
25 0.0000 1.252830 34.0912
26 0.0000 1.252830 34.0912
27 0.0000 1.263816 34.3902
28 0.0000 1.311838 35.6969
29 0.0000 1.678616 45.6775
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.455223
1 C : -0.455223
2 H : 0.151741
3 H : 0.151741
4 H : 0.151741
5 H : 0.151741
6 H : 0.151741
7 H : 0.151741
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.357460 s : 3.357460
pz : 1.076398 p : 3.097764
px : 0.944968
py : 1.076398
1 C s : 3.357460 s : 3.357460
pz : 1.076398 p : 3.097764
px : 0.944968
py : 1.076398
2 H s : 0.848259 s : 0.848259
3 H s : 0.848259 s : 0.848259
4 H s : 0.848259 s : 0.848259
5 H s : 0.848259 s : 0.848259
6 H s : 0.848259 s : 0.848259
7 H s : 0.848259 s : 0.848259
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317280
1 C : -0.317280
2 H : 0.105760
3 H : 0.105760
4 H : 0.105760
5 H : 0.105760
6 H : 0.105760
7 H : 0.105760
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.997107 s : 2.997107
pz : 1.133590 p : 3.320173
px : 1.052993
py : 1.133590
1 C s : 2.997107 s : 2.997107
pz : 1.133590 p : 3.320173
px : 1.052993
py : 1.133590
2 H s : 0.894240 s : 0.894240
3 H s : 0.894240 s : 0.894240
4 H s : 0.894240 s : 0.894240
5 H s : 0.894240 s : 0.894240
6 H s : 0.894240 s : 0.894240
7 H s : 0.894240 s : 0.894240
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4552 6.0000 -0.4552 3.7812 3.7812 0.0000
1 C 6.4552 6.0000 -0.4552 3.7812 3.7812 -0.0000
2 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
3 H 0.8483 1.0000 0.1517 0.9304 0.9304 0.0000
4 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
5 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
6 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
7 H 0.8483 1.0000 0.1517 0.9304 0.9304 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9403 B( 0-C , 2-H ) : 0.9589 B( 0-C , 3-H ) : 0.9589
B( 0-C , 4-H ) : 0.9589 B( 1-C , 5-H ) : 0.9589 B( 1-C , 6-H ) : 0.9589
B( 1-C , 7-H ) : 0.9589
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.459 sec
Sum of individual times .... 1.406 sec ( 96.4%)
Fock matrix formation .... 1.401 sec ( 96.0%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.194346862026
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.847 sec (= 0.031 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 19.7 %
SCF iterations ... 1.484 sec (= 0.025 min) 80.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 169 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.63 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.630000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.022142 -1.011003 0.000000
H 2.022142 0.505501 -0.875554
H 2.022142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.080253598291640 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.821294711553282 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.821294711553282 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.821294711553282 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.630000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.080254 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 41.2119298005 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.201e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19262476 -79.1926247569 0.003172 0.003172 0.003083 0.000366
*** Restarting incremental Fock matrix formation ***
1 -79.19268551 -0.0000607561 0.000959 0.000842 0.000956 0.000146
2 -79.19269442 -0.0000089043 0.000383 0.000427 0.000550 0.000068
3 -79.19269519 -0.0000007730 0.000049 0.000047 0.000060 0.000010
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19269521 Eh -2154.94279 eV
Components:
Nuclear Repulsion : 41.21192980 Eh 1121.43362 eV
Electronic Energy : -120.40462501 Eh -3276.37641 eV
One Electron Energy: -186.92029727 Eh -5086.35987 eV
Two Electron Energy: 66.51567225 Eh 1809.98346 eV
Virial components:
Potential Energy : -158.36774961 Eh -4309.40555 eV
Kinetic Energy : 79.17505440 Eh 2154.46276 eV
Virial Ratio : 2.00022281
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.1675e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.3469e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.7405e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.2711e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 7.6508e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.218704 -305.2765
1 2.0000 -11.218324 -305.2661
2 2.0000 -1.000352 -27.2210
3 2.0000 -0.857085 -23.3225
4 2.0000 -0.587712 -15.9925
5 2.0000 -0.587712 -15.9925
6 2.0000 -0.494971 -13.4688
7 2.0000 -0.494971 -13.4688
8 2.0000 -0.484526 -13.1846
9 0.0000 0.242690 6.6039
10 0.0000 0.291211 7.9243
11 0.0000 0.320180 8.7126
12 0.0000 0.320180 8.7126
13 0.0000 0.336495 9.1565
14 0.0000 0.336495 9.1565
15 0.0000 0.376702 10.2506
16 0.0000 0.740217 20.1423
17 0.0000 0.740217 20.1423
18 0.0000 0.781904 21.2767
19 0.0000 0.870610 23.6905
20 0.0000 0.870610 23.6905
21 0.0000 0.892760 24.2932
22 0.0000 1.213916 33.0323
23 0.0000 1.229602 33.4592
24 0.0000 1.229602 33.4592
25 0.0000 1.249858 34.0104
26 0.0000 1.249858 34.0104
27 0.0000 1.263047 34.3693
28 0.0000 1.312422 35.7128
29 0.0000 1.673128 45.5281
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.455667
1 C : -0.455667
2 H : 0.151889
3 H : 0.151889
4 H : 0.151889
5 H : 0.151889
6 H : 0.151889
7 H : 0.151889
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.359291 s : 3.359291
pz : 1.075308 p : 3.096376
px : 0.945759
py : 1.075308
1 C s : 3.359291 s : 3.359291
pz : 1.075308 p : 3.096376
px : 0.945759
py : 1.075308
2 H s : 0.848111 s : 0.848111
3 H s : 0.848111 s : 0.848111
4 H s : 0.848111 s : 0.848111
5 H s : 0.848111 s : 0.848111
6 H s : 0.848111 s : 0.848111
7 H s : 0.848111 s : 0.848111
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317806
1 C : -0.317806
2 H : 0.105935
3 H : 0.105935
4 H : 0.105935
5 H : 0.105935
6 H : 0.105935
7 H : 0.105935
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.000419 s : 3.000419
pz : 1.133788 p : 3.317387
px : 1.049811
py : 1.133788
1 C s : 3.000419 s : 3.000419
pz : 1.133788 p : 3.317387
px : 1.049811
py : 1.133788
2 H s : 0.894065 s : 0.894065
3 H s : 0.894065 s : 0.894065
4 H s : 0.894065 s : 0.894065
5 H s : 0.894065 s : 0.894065
6 H s : 0.894065 s : 0.894065
7 H s : 0.894065 s : 0.894065
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4557 6.0000 -0.4557 3.7848 3.7848 -0.0000
1 C 6.4557 6.0000 -0.4557 3.7848 3.7848 -0.0000
2 H 0.8481 1.0000 0.1519 0.9303 0.9303 -0.0000
3 H 0.8481 1.0000 0.1519 0.9303 0.9303 0.0000
4 H 0.8481 1.0000 0.1519 0.9303 0.9303 -0.0000
5 H 0.8481 1.0000 0.1519 0.9303 0.9303 -0.0000
6 H 0.8481 1.0000 0.1519 0.9303 0.9303 -0.0000
7 H 0.8481 1.0000 0.1519 0.9303 0.9303 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9435 B( 0-C , 2-H ) : 0.9583 B( 0-C , 3-H ) : 0.9583
B( 0-C , 4-H ) : 0.9583 B( 1-C , 5-H ) : 0.9583 B( 1-C , 6-H ) : 0.9583
B( 1-C , 7-H ) : 0.9583
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.471 sec
Sum of individual times .... 1.426 sec ( 97.0%)
Fock matrix formation .... 1.421 sec ( 96.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.192695211869
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.855 sec (= 0.031 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 19.4 %
SCF iterations ... 1.496 sec (= 0.025 min) 80.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 109 msec
Посмотрим на зависимость.
In [8]:
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.scatter(np.round(np.arange(1.25,1.65,0.02),2), length_energy)
Out[8]:
<matplotlib.collections.PathCollection at 0x7fea8ba3eac8>
In [10]:
#function is f(x)=k(b-x)^2 + a
fitfunc = lambda p, x: p[0]*pow(p[1]-x,2) + p[2] # Target function
errfunc = lambda p, x, y: fitfunc(p, x) - y # Error function
p0 = [1,-79, 1] # Initial guess for the parameters
p1, success = optimize.leastsq(errfunc,
p0[:],
args=(np.round(np.arange(1.25,1.65,0.02),2), length_energy))
print("Optimized params:", p1)
#Plot it
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.plot(np.round(np.arange(1.25,1.65,0.02),2),
length_energy,
"ro",
np.round(np.arange(1.25,1.65,0.02),2),
fitfunc(p1, np.round(np.arange(1.25,1.65,0.02),2)),
"r-",
c='blue',
alpha=0.5)
plt.xlim(1,2)
plt.show()
Optimized params: [ 0.95756299 1.52698024 -79.19962313]
Зависимость напоминает параболу только начиная с ~1.4. Поэтому уберем 7 первых точек, чтобы фиттилось лучше.
In [12]:
#function is f(x)=k(b-x)^2 + a
x = np.round(np.arange(1.25,1.65,0.02),2)[7:]
y = length_energy[7:]
fitfunc = lambda p, x: p[0]*pow(p[1]-x,2) + p[2] # Target function
errfunc = lambda p, x, y: fitfunc(p, x) - y # Error function
p0 = [1,-79, 1] # Initial guess for the parameters
p1, success = optimize.leastsq(errfunc,
p0[:],args=(x,y))
print("Optimized params:", p1)
#Plot it
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.plot(x,
y,
"ro",
x,
fitfunc(p1, x),
"r-",
c='blue',
alpha=0.5)
plt.xlim(1,2)
plt.show()
Optimized params: [ 0.65233174 1.53669825 -79.19783133]
Вот теперь пойдет
Валентный угол¶
Варьируем угол HCC от 109.2 до 113.4 с шагом 0.1.
In [18]:
angle_energy = []
for angle in np.round(np.arange(109.2,113.4,0.1),1):
inp = f'''!HF RHF 6-31G
* int 0 1
C 0 0 0 0 0 0
C 1 0 0 1.52986 0 0
H 1 2 0 1.08439 {angle} 0
H 1 2 3 1.08439 111.200 120
H 1 2 3 1.08439 111.200 -120
H 2 1 3 1.08439 111.200 180
H 2 1 6 1.08439 111.200 120
H 2 1 6 1.08439 111.200 -120
*
'''
with open('orca.inp','w') as newfile:
newfile.write(inp)
energy = run_orca()
angle_energy.append(energy)
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.2 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.356620 1.024072 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.673913572737770 1.935216173447246 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3985643445 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.865e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19741049 -79.1974104861 0.000005 0.000005 0.000008 0.000001
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19741049 Eh -2155.07110 eV
Components:
Nuclear Repulsion : 42.39856434 Eh 1153.72359 eV
Electronic Energy : -121.59597483 Eh -3308.79469 eV
One Electron Energy: -189.26023999 Eh -5150.03295 eV
Two Electron Energy: 67.66426516 Eh 1841.23826 eV
Virial components:
Potential Energy : -158.54128316 Eh -4314.12764 eV
Kinetic Energy : 79.34387267 Eh 2159.05654 eV
Virial Ratio : 1.99815408
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1072e-10 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.5838e-06 Tolerance : 1.0000e-05
Last RMS-Density change ... 8.4579e-07 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.7914e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.7379e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210642 -305.0571
1 2.0000 -11.209912 -305.0372
2 2.0000 -1.023115 -27.8404
3 2.0000 -0.846909 -23.0456
4 2.0000 -0.600235 -16.3332
5 2.0000 -0.598438 -16.2843
6 2.0000 -0.505651 -13.7595
7 2.0000 -0.485677 -13.2159
8 2.0000 -0.485264 -13.2047
9 0.0000 0.241139 6.5617
10 0.0000 0.301870 8.2143
11 0.0000 0.315834 8.5943
12 0.0000 0.316891 8.6230
13 0.0000 0.336006 9.1432
14 0.0000 0.337008 9.1705
15 0.0000 0.405497 11.0341
16 0.0000 0.737409 20.0659
17 0.0000 0.756936 20.5973
18 0.0000 0.760937 20.7061
19 0.0000 0.857049 23.3215
20 0.0000 0.861803 23.4509
21 0.0000 0.954707 25.9789
22 0.0000 1.216085 33.0914
23 0.0000 1.216788 33.1105
24 0.0000 1.222947 33.2781
25 0.0000 1.265413 34.4336
26 0.0000 1.267181 34.4818
27 0.0000 1.269546 34.5461
28 0.0000 1.311019 35.6746
29 0.0000 1.699103 46.2349
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451280
1 C : -0.452988
2 H : 0.150660
3 H : 0.151132
4 H : 0.151132
5 H : 0.150049
6 H : 0.150648
7 H : 0.150648
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350277 s : 3.350277
pz : 1.081400 p : 3.101004
px : 0.940141
py : 1.079462
1 C s : 3.349290 s : 3.349290
pz : 1.080046 p : 3.103698
px : 0.941956
py : 1.081696
2 H s : 0.849340 s : 0.849340
3 H s : 0.848868 s : 0.848868
4 H s : 0.848868 s : 0.848868
5 H s : 0.849951 s : 0.849951
6 H s : 0.849352 s : 0.849352
7 H s : 0.849352 s : 0.849352
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314097
1 C : -0.315443
2 H : 0.105343
3 H : 0.105278
4 H : 0.105278
5 H : 0.104137
6 H : 0.104752
7 H : 0.104752
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983651 s : 2.983651
pz : 1.132699 p : 3.330446
px : 1.066818
py : 1.130929
1 C s : 2.983562 s : 2.983562
pz : 1.132068 p : 3.331881
px : 1.067151
py : 1.132662
2 H s : 0.894657 s : 0.894657
3 H s : 0.894722 s : 0.894722
4 H s : 0.894722 s : 0.894722
5 H s : 0.895863 s : 0.895863
6 H s : 0.895248 s : 0.895248
7 H s : 0.895248 s : 0.895248
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4513 6.0000 -0.4513 3.7645 3.7645 -0.0000
1 C 6.4530 6.0000 -0.4530 3.7634 3.7634 -0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8489 1.0000 0.1511 0.9311 0.9311 0.0000
4 H 0.8489 1.0000 0.1511 0.9311 0.9311 0.0000
5 H 0.8500 1.0000 0.1500 0.9308 0.9308 -0.0000
6 H 0.8494 1.0000 0.1506 0.9306 0.9306 0.0000
7 H 0.8494 1.0000 0.1506 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9253 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9619 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.622 sec
Sum of individual times .... 0.611 sec ( 98.3%)
Fock matrix formation .... 0.575 sec ( 92.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.033 sec ( 5.3%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.033 sec ( 5.3%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197410486495
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.02439 -0.00895 -0.00000
Nuclear contribution : 0.02662 0.00980 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00224 0.00085 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00239
Magnitude (Debye) : 0.00608
Timings for individual modules:
Sum of individual times ... 1.041 sec (= 0.017 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 34.6 %
SCF iterations ... 0.680 sec (= 0.011 min) 65.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 316 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.3 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.358407 1.023448 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.677290133990625 1.934037025470543 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.300 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.300 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3975768559 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.869e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19742622 -79.1974262171 0.000110 0.000110 0.000184 0.000012
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19742633 Eh -2155.07153 eV
Components:
Nuclear Repulsion : 42.39757686 Eh 1153.69672 eV
Electronic Energy : -121.59500319 Eh -3308.76825 eV
One Electron Energy: -189.25827296 Eh -5149.97943 eV
Two Electron Energy: 67.66326977 Eh 1841.21118 eV
Virial components:
Potential Energy : -158.54118078 Eh -4314.12485 eV
Kinetic Energy : 79.34375445 Eh 2159.05332 eV
Virial Ratio : 1.99815577
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1580e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 7.6964e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.2871e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.3091e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.4150e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210646 -305.0572
1 2.0000 -11.209927 -305.0376
2 2.0000 -1.023090 -27.8397
3 2.0000 -0.846963 -23.0470
4 2.0000 -0.600142 -16.3307
5 2.0000 -0.598434 -16.2842
6 2.0000 -0.505716 -13.7612
7 2.0000 -0.485676 -13.2159
8 2.0000 -0.485264 -13.2047
9 0.0000 0.241165 6.5624
10 0.0000 0.301832 8.2133
11 0.0000 0.315842 8.5945
12 0.0000 0.316843 8.6217
13 0.0000 0.336067 9.1448
14 0.0000 0.337019 9.1708
15 0.0000 0.405546 11.0355
16 0.0000 0.737464 20.0674
17 0.0000 0.756946 20.5976
18 0.0000 0.760737 20.7007
19 0.0000 0.857274 23.3276
20 0.0000 0.861792 23.4506
21 0.0000 0.954707 25.9789
22 0.0000 1.216154 33.0932
23 0.0000 1.216790 33.1105
24 0.0000 1.223020 33.2801
25 0.0000 1.265414 34.4337
26 0.0000 1.267179 34.4817
27 0.0000 1.269348 34.5407
28 0.0000 1.310968 35.6732
29 0.0000 1.699139 46.2359
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451339
1 C : -0.452954
2 H : 0.150666
3 H : 0.151120
4 H : 0.151120
5 H : 0.150078
6 H : 0.150654
7 H : 0.150654
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350244 s : 3.350244
pz : 1.081367 p : 3.101094
px : 0.940188
py : 1.079540
1 C s : 3.349296 s : 3.349296
pz : 1.080074 p : 3.103658
px : 0.941940
py : 1.081643
2 H s : 0.849334 s : 0.849334
3 H s : 0.848880 s : 0.848880
4 H s : 0.848880 s : 0.848880
5 H s : 0.849922 s : 0.849922
6 H s : 0.849346 s : 0.849346
7 H s : 0.849346 s : 0.849346
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314123
1 C : -0.315411
2 H : 0.105318
3 H : 0.105263
4 H : 0.105263
5 H : 0.104172
6 H : 0.104759
7 H : 0.104759
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983637 s : 2.983637
pz : 1.132685 p : 3.330485
px : 1.066788
py : 1.131013
1 C s : 2.983552 s : 2.983552
pz : 1.132083 p : 3.331859
px : 1.067129
py : 1.132647
2 H s : 0.894682 s : 0.894682
3 H s : 0.894737 s : 0.894737
4 H s : 0.894737 s : 0.894737
5 H s : 0.895828 s : 0.895828
6 H s : 0.895241 s : 0.895241
7 H s : 0.895241 s : 0.895241
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4513 6.0000 -0.4513 3.7645 3.7645 -0.0000
1 C 6.4530 6.0000 -0.4530 3.7635 3.7635 -0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8489 1.0000 0.1511 0.9310 0.9310 0.0000
4 H 0.8489 1.0000 0.1511 0.9310 0.9310 0.0000
5 H 0.8499 1.0000 0.1501 0.9308 0.9308 -0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9253 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9618 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.676 sec
Sum of individual times .... 0.572 sec ( 84.6%)
Fock matrix formation .... 0.568 sec ( 84.0%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197426332911
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.02321 -0.00853 -0.00000
Nuclear contribution : 0.02528 0.00933 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00208 0.00080 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00222
Magnitude (Debye) : 0.00565
Timings for individual modules:
Sum of individual times ... 1.073 sec (= 0.018 min)
GTO integral calculation ... 0.371 sec (= 0.006 min) 34.6 %
SCF iterations ... 0.701 sec (= 0.012 min) 65.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 316 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.4 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.360192 1.022821 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.680664632100273 1.932851986081652 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.400 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.400 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3965925134 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.873e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19744123 -79.1974412286 0.000116 0.000116 0.000202 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19744137 Eh -2155.07194 eV
Components:
Nuclear Repulsion : 42.39659251 Eh 1153.66993 eV
Electronic Energy : -121.59403389 Eh -3308.74188 eV
One Electron Energy: -189.25630692 Eh -5149.92593 eV
Two Electron Energy: 67.66227304 Eh 1841.18405 eV
Virial components:
Potential Energy : -158.54107202 Eh -4314.12190 eV
Kinetic Energy : 79.34363065 Eh 2159.04995 eV
Virial Ratio : 1.99815752
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4450e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5808e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.5281e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7873e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.1849e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210647 -305.0572
1 2.0000 -11.209942 -305.0380
2 2.0000 -1.023065 -27.8390
3 2.0000 -0.847018 -23.0485
4 2.0000 -0.600048 -16.3281
5 2.0000 -0.598431 -16.2841
6 2.0000 -0.505786 -13.7631
7 2.0000 -0.485672 -13.2158
8 2.0000 -0.485264 -13.2047
9 0.0000 0.241189 6.5631
10 0.0000 0.301793 8.2122
11 0.0000 0.315850 8.5947
12 0.0000 0.316795 8.6204
13 0.0000 0.336128 9.1465
14 0.0000 0.337029 9.1710
15 0.0000 0.405596 11.0368
16 0.0000 0.737517 20.0689
17 0.0000 0.756956 20.5978
18 0.0000 0.760538 20.6953
19 0.0000 0.857501 23.3338
20 0.0000 0.861781 23.4503
21 0.0000 0.954705 25.9788
22 0.0000 1.216219 33.0950
23 0.0000 1.216792 33.1106
24 0.0000 1.223097 33.2822
25 0.0000 1.265416 34.4337
26 0.0000 1.267177 34.4816
27 0.0000 1.269151 34.5354
28 0.0000 1.310916 35.6718
29 0.0000 1.699173 46.2368
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451399
1 C : -0.452928
2 H : 0.150672
3 H : 0.151107
4 H : 0.151107
5 H : 0.150115
6 H : 0.150663
7 H : 0.150663
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350209 s : 3.350209
pz : 1.081335 p : 3.101190
px : 0.940250
py : 1.079606
1 C s : 3.349303 s : 3.349303
pz : 1.080108 p : 3.103625
px : 0.941924
py : 1.081592
2 H s : 0.849328 s : 0.849328
3 H s : 0.848893 s : 0.848893
4 H s : 0.848893 s : 0.848893
5 H s : 0.849885 s : 0.849885
6 H s : 0.849337 s : 0.849337
7 H s : 0.849337 s : 0.849337
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314151
1 C : -0.315380
2 H : 0.105293
3 H : 0.105246
4 H : 0.105246
5 H : 0.104210
6 H : 0.104768
7 H : 0.104768
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983623 s : 2.983623
pz : 1.132672 p : 3.330528
px : 1.066769
py : 1.131087
1 C s : 2.983541 s : 2.983541
pz : 1.132102 p : 3.331839
px : 1.067103
py : 1.132635
2 H s : 0.894707 s : 0.894707
3 H s : 0.894754 s : 0.894754
4 H s : 0.894754 s : 0.894754
5 H s : 0.895790 s : 0.895790
6 H s : 0.895232 s : 0.895232
7 H s : 0.895232 s : 0.895232
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4514 6.0000 -0.4514 3.7645 3.7645 -0.0000
1 C 6.4529 6.0000 -0.4529 3.7635 3.7635 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 0.0000
3 H 0.8489 1.0000 0.1511 0.9310 0.9310 -0.0000
4 H 0.8489 1.0000 0.1511 0.9310 0.9310 -0.0000
5 H 0.8499 1.0000 0.1501 0.9308 0.9308 -0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9254 B( 0-C , 2-H ) : 0.9619 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9618 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.622 sec
Sum of individual times .... 0.578 sec ( 92.9%)
Fock matrix formation .... 0.574 sec ( 92.3%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197441373149
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.02200 -0.00810 0.00000
Nuclear contribution : 0.02395 0.00886 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00195 0.00076 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00209
Magnitude (Debye) : 0.00531
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 35.7 %
SCF iterations ... 0.646 sec (= 0.011 min) 64.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 249 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.5 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.361977 1.022191 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.684037056787408 1.931661058890406 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.500 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.500 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3956113116 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.876e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19745545 -79.1974554498 0.000116 0.000116 0.000204 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19745560 Eh -2155.07233 eV
Components:
Nuclear Repulsion : 42.39561131 Eh 1153.64323 eV
Electronic Energy : -121.59306691 Eh -3308.71556 eV
One Electron Energy: -189.25434480 Eh -5149.87254 eV
Two Electron Energy: 67.66127789 Eh 1841.15697 eV
Virial components:
Potential Energy : -158.54096213 Eh -4314.11891 eV
Kinetic Energy : 79.34350653 Eh 2159.04658 eV
Virial Ratio : 1.99815926
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4914e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.7036e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.7774e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8672e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3388e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210650 -305.0573
1 2.0000 -11.209957 -305.0384
2 2.0000 -1.023040 -27.8383
3 2.0000 -0.847073 -23.0500
4 2.0000 -0.599953 -16.3256
5 2.0000 -0.598427 -16.2840
6 2.0000 -0.505858 -13.7651
7 2.0000 -0.485666 -13.2156
8 2.0000 -0.485263 -13.2047
9 0.0000 0.241213 6.5637
10 0.0000 0.301754 8.2112
11 0.0000 0.315857 8.5949
12 0.0000 0.316747 8.6191
13 0.0000 0.336189 9.1482
14 0.0000 0.337040 9.1713
15 0.0000 0.405646 11.0382
16 0.0000 0.737571 20.0703
17 0.0000 0.756965 20.5981
18 0.0000 0.760340 20.6899
19 0.0000 0.857727 23.3399
20 0.0000 0.861770 23.4500
21 0.0000 0.954702 25.9788
22 0.0000 1.216280 33.0967
23 0.0000 1.216794 33.1106
24 0.0000 1.223177 33.2843
25 0.0000 1.265418 34.4338
26 0.0000 1.267174 34.4815
27 0.0000 1.268955 34.5300
28 0.0000 1.310865 35.6704
29 0.0000 1.699203 46.2377
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451460
1 C : -0.452903
2 H : 0.150679
3 H : 0.151093
4 H : 0.151093
5 H : 0.150154
6 H : 0.150672
7 H : 0.150672
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350173 s : 3.350173
pz : 1.081303 p : 3.101287
px : 0.940316
py : 1.079668
1 C s : 3.349310 s : 3.349310
pz : 1.080144 p : 3.103593
px : 0.941907
py : 1.081542
2 H s : 0.849321 s : 0.849321
3 H s : 0.848907 s : 0.848907
4 H s : 0.848907 s : 0.848907
5 H s : 0.849846 s : 0.849846
6 H s : 0.849328 s : 0.849328
7 H s : 0.849328 s : 0.849328
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314181
1 C : -0.315349
2 H : 0.105269
3 H : 0.105228
4 H : 0.105228
5 H : 0.104250
6 H : 0.104777
7 H : 0.104777
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983608 s : 2.983608
pz : 1.132660 p : 3.330573
px : 1.066753
py : 1.131160
1 C s : 2.983530 s : 2.983530
pz : 1.132121 p : 3.331819
px : 1.067076
py : 1.132623
2 H s : 0.894731 s : 0.894731
3 H s : 0.894772 s : 0.894772
4 H s : 0.894772 s : 0.894772
5 H s : 0.895750 s : 0.895750
6 H s : 0.895223 s : 0.895223
7 H s : 0.895223 s : 0.895223
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4515 6.0000 -0.4515 3.7645 3.7645 0.0000
1 C 6.4529 6.0000 -0.4529 3.7636 3.7636 -0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8489 1.0000 0.1511 0.9310 0.9310 0.0000
4 H 0.8489 1.0000 0.1511 0.9310 0.9310 0.0000
5 H 0.8498 1.0000 0.1502 0.9308 0.9308 0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9254 B( 0-C , 2-H ) : 0.9619 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9618 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.609 sec
Sum of individual times .... 0.571 sec ( 93.8%)
Fock matrix formation .... 0.567 sec ( 93.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197455598931
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.02078 -0.00767 -0.00000
Nuclear contribution : 0.02261 0.00839 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00183 0.00072 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00196
Magnitude (Debye) : 0.00499
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.372 sec (= 0.006 min) 36.9 %
SCF iterations ... 0.634 sec (= 0.011 min) 63.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 252 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.6 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.363760 1.021558 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.687407397779038 1.930464247524578 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.600 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.600 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3946332451 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.880e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19746886 -79.1974688559 0.000116 0.000116 0.000204 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19746901 Eh -2155.07269 eV
Components:
Nuclear Repulsion : 42.39463325 Eh 1153.61662 eV
Electronic Energy : -121.59210225 Eh -3308.68931 eV
One Electron Energy: -189.25238696 Eh -5149.81926 eV
Two Electron Energy: 67.66028471 Eh 1841.12995 eV
Virial components:
Potential Energy : -158.54085177 Eh -4314.11590 eV
Kinetic Energy : 79.34338276 Eh 2159.04321 eV
Virial Ratio : 1.99816098
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4991e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.7188e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8289e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8939e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3685e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210652 -305.0573
1 2.0000 -11.209972 -305.0388
2 2.0000 -1.023016 -27.8377
3 2.0000 -0.847128 -23.0515
4 2.0000 -0.599859 -16.3230
5 2.0000 -0.598423 -16.2839
6 2.0000 -0.505932 -13.7671
7 2.0000 -0.485657 -13.2154
8 2.0000 -0.485262 -13.2047
9 0.0000 0.241237 6.5644
10 0.0000 0.301715 8.2101
11 0.0000 0.315865 8.5951
12 0.0000 0.316700 8.6179
13 0.0000 0.336250 9.1498
14 0.0000 0.337050 9.1716
15 0.0000 0.405695 11.0395
16 0.0000 0.737624 20.0718
17 0.0000 0.756975 20.5983
18 0.0000 0.760142 20.6845
19 0.0000 0.857954 23.3461
20 0.0000 0.861760 23.4497
21 0.0000 0.954700 25.9787
22 0.0000 1.216338 33.0982
23 0.0000 1.216796 33.1107
24 0.0000 1.223261 33.2866
25 0.0000 1.265419 34.4338
26 0.0000 1.267169 34.4814
27 0.0000 1.268761 34.5247
28 0.0000 1.310813 35.6690
29 0.0000 1.699231 46.2384
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451520
1 C : -0.452879
2 H : 0.150686
3 H : 0.151079
4 H : 0.151079
5 H : 0.150193
6 H : 0.150682
7 H : 0.150682
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350136 s : 3.350136
pz : 1.081272 p : 3.101384
px : 0.940382
py : 1.079730
1 C s : 3.349318 s : 3.349318
pz : 1.080179 p : 3.103562
px : 0.941890
py : 1.081493
2 H s : 0.849314 s : 0.849314
3 H s : 0.848921 s : 0.848921
4 H s : 0.848921 s : 0.848921
5 H s : 0.849807 s : 0.849807
6 H s : 0.849318 s : 0.849318
7 H s : 0.849318 s : 0.849318
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314211
1 C : -0.315318
2 H : 0.105245
3 H : 0.105211
4 H : 0.105211
5 H : 0.104290
6 H : 0.104786
7 H : 0.104786
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983593 s : 2.983593
pz : 1.132648 p : 3.330618
px : 1.066737
py : 1.131233
1 C s : 2.983519 s : 2.983519
pz : 1.132140 p : 3.331799
px : 1.067048
py : 1.132611
2 H s : 0.894755 s : 0.894755
3 H s : 0.894789 s : 0.894789
4 H s : 0.894789 s : 0.894789
5 H s : 0.895710 s : 0.895710
6 H s : 0.895214 s : 0.895214
7 H s : 0.895214 s : 0.895214
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4515 6.0000 -0.4515 3.7645 3.7645 0.0000
1 C 6.4529 6.0000 -0.4529 3.7637 3.7637 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8489 1.0000 0.1511 0.9310 0.9310 0.0000
4 H 0.8489 1.0000 0.1511 0.9310 0.9310 0.0000
5 H 0.8498 1.0000 0.1502 0.9308 0.9308 0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9254 B( 0-C , 2-H ) : 0.9619 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9618 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.619 sec
Sum of individual times .... 0.574 sec ( 92.7%)
Fock matrix formation .... 0.570 sec ( 92.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197469005845
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01956 -0.00723 0.00000
Nuclear contribution : 0.02127 0.00791 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00171 0.00068 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00184
Magnitude (Debye) : 0.00468
Timings for individual modules:
Sum of individual times ... 1.007 sec (= 0.017 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 36.0 %
SCF iterations ... 0.644 sec (= 0.011 min) 64.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 279 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.7 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.365543 1.020921 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.690775644808522 1.929261555629862 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.700 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.700 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3936583086 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.884e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19748144 -79.1974814434 0.000116 0.000116 0.000204 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19748159 Eh -2155.07304 eV
Components:
Nuclear Repulsion : 42.39365831 Eh 1153.59009 eV
Electronic Energy : -121.59113990 Eh -3308.66313 eV
One Electron Energy: -189.25043344 Eh -5149.76610 eV
Two Electron Energy: 67.65929354 Eh 1841.10298 eV
Virial components:
Potential Energy : -158.54074101 Eh -4314.11289 eV
Kinetic Energy : 79.34325942 Eh 2159.03985 eV
Virial Ratio : 1.99816269
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5003e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.7164e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8418e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8985e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3735e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210654 -305.0574
1 2.0000 -11.209987 -305.0393
2 2.0000 -1.022992 -27.8370
3 2.0000 -0.847182 -23.0530
4 2.0000 -0.599764 -16.3204
5 2.0000 -0.598420 -16.2838
6 2.0000 -0.506007 -13.7692
7 2.0000 -0.485647 -13.2151
8 2.0000 -0.485262 -13.2046
9 0.0000 0.241261 6.5650
10 0.0000 0.301675 8.2090
11 0.0000 0.315873 8.5953
12 0.0000 0.316653 8.6166
13 0.0000 0.336311 9.1515
14 0.0000 0.337061 9.1719
15 0.0000 0.405744 11.0409
16 0.0000 0.737678 20.0732
17 0.0000 0.756984 20.5986
18 0.0000 0.759946 20.6792
19 0.0000 0.858180 23.3523
20 0.0000 0.861749 23.4494
21 0.0000 0.954698 25.9786
22 0.0000 1.216393 33.0997
23 0.0000 1.216798 33.1108
24 0.0000 1.223348 33.2890
25 0.0000 1.265421 34.4338
26 0.0000 1.267163 34.4812
27 0.0000 1.268568 34.5195
28 0.0000 1.310762 35.6677
29 0.0000 1.699256 46.2391
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451581
1 C : -0.452856
2 H : 0.150693
3 H : 0.151064
4 H : 0.151064
5 H : 0.150232
6 H : 0.150691
7 H : 0.150691
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350099 s : 3.350099
pz : 1.081240 p : 3.101483
px : 0.940450
py : 1.079793
1 C s : 3.349325 s : 3.349325
pz : 1.080215 p : 3.103530
px : 0.941872
py : 1.081444
2 H s : 0.849307 s : 0.849307
3 H s : 0.848936 s : 0.848936
4 H s : 0.848936 s : 0.848936
5 H s : 0.849768 s : 0.849768
6 H s : 0.849309 s : 0.849309
7 H s : 0.849309 s : 0.849309
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314242
1 C : -0.315286
2 H : 0.105222
3 H : 0.105193
4 H : 0.105193
5 H : 0.104330
6 H : 0.104795
7 H : 0.104795
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983578 s : 2.983578
pz : 1.132635 p : 3.330664
px : 1.066722
py : 1.131306
1 C s : 2.983507 s : 2.983507
pz : 1.132159 p : 3.331779
px : 1.067020
py : 1.132600
2 H s : 0.894778 s : 0.894778
3 H s : 0.894807 s : 0.894807
4 H s : 0.894807 s : 0.894807
5 H s : 0.895670 s : 0.895670
6 H s : 0.895205 s : 0.895205
7 H s : 0.895205 s : 0.895205
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4516 6.0000 -0.4516 3.7645 3.7645 -0.0000
1 C 6.4529 6.0000 -0.4529 3.7637 3.7637 -0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8489 1.0000 0.1511 0.9310 0.9310 0.0000
4 H 0.8489 1.0000 0.1511 0.9310 0.9310 -0.0000
5 H 0.8498 1.0000 0.1502 0.9308 0.9308 0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9255 B( 0-C , 2-H ) : 0.9619 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9618 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.606 sec
Sum of individual times .... 0.571 sec ( 94.3%)
Fock matrix formation .... 0.567 sec ( 93.7%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197481593429
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01834 -0.00680 -0.00000
Nuclear contribution : 0.01994 0.00743 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00159 0.00064 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00172
Magnitude (Debye) : 0.00436
Timings for individual modules:
Sum of individual times ... 0.990 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 36.3 %
SCF iterations ... 0.631 sec (= 0.011 min) 63.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 241 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.8 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.367324 1.020282 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.694141787615594 1.928052986869866 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.800 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.800 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3926864967 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.888e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19749321 -79.1974932120 0.000116 0.000116 0.000204 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19749336 Eh -2155.07336 eV
Components:
Nuclear Repulsion : 42.39268650 Eh 1153.56365 eV
Electronic Energy : -121.59017986 Eh -3308.63700 eV
One Electron Energy: -189.24848424 Eh -5149.71306 eV
Two Electron Energy: 67.65830438 Eh 1841.07606 eV
Virial components:
Potential Energy : -158.54062987 Eh -4314.10986 eV
Kinetic Energy : 79.34313651 Eh 2159.03651 eV
Virial Ratio : 1.99816439
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5002e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.7109e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8471e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8987e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3736e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210657 -305.0575
1 2.0000 -11.210002 -305.0397
2 2.0000 -1.022968 -27.8364
3 2.0000 -0.847237 -23.0545
4 2.0000 -0.599670 -16.3179
5 2.0000 -0.598416 -16.2837
6 2.0000 -0.506084 -13.7712
7 2.0000 -0.485635 -13.2148
8 2.0000 -0.485261 -13.2046
9 0.0000 0.241285 6.5657
10 0.0000 0.301635 8.2079
11 0.0000 0.315880 8.5955
12 0.0000 0.316607 8.6153
13 0.0000 0.336372 9.1531
14 0.0000 0.337071 9.1722
15 0.0000 0.405794 11.0422
16 0.0000 0.737731 20.0747
17 0.0000 0.756994 20.5989
18 0.0000 0.759751 20.6739
19 0.0000 0.858407 23.3584
20 0.0000 0.861738 23.4491
21 0.0000 0.954695 25.9786
22 0.0000 1.216444 33.1011
23 0.0000 1.216800 33.1108
24 0.0000 1.223439 33.2915
25 0.0000 1.265422 34.4339
26 0.0000 1.267153 34.4810
27 0.0000 1.268378 34.5143
28 0.0000 1.310711 35.6663
29 0.0000 1.699279 46.2397
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451643
1 C : -0.452833
2 H : 0.150701
3 H : 0.151050
4 H : 0.151050
5 H : 0.150272
6 H : 0.150701
7 H : 0.150701
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350061 s : 3.350061
pz : 1.081208 p : 3.101582
px : 0.940519
py : 1.079855
1 C s : 3.349333 s : 3.349333
pz : 1.080251 p : 3.103499
px : 0.941853
py : 1.081395
2 H s : 0.849299 s : 0.849299
3 H s : 0.848950 s : 0.848950
4 H s : 0.848950 s : 0.848950
5 H s : 0.849728 s : 0.849728
6 H s : 0.849299 s : 0.849299
7 H s : 0.849299 s : 0.849299
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314274
1 C : -0.315254
2 H : 0.105199
3 H : 0.105176
4 H : 0.105176
5 H : 0.104370
6 H : 0.104804
7 H : 0.104804
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983563 s : 2.983563
pz : 1.132623 p : 3.330711
px : 1.066708
py : 1.131380
1 C s : 2.983496 s : 2.983496
pz : 1.132178 p : 3.331758
px : 1.066992
py : 1.132588
2 H s : 0.894801 s : 0.894801
3 H s : 0.894824 s : 0.894824
4 H s : 0.894824 s : 0.894824
5 H s : 0.895630 s : 0.895630
6 H s : 0.895196 s : 0.895196
7 H s : 0.895196 s : 0.895196
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4516 6.0000 -0.4516 3.7645 3.7645 -0.0000
1 C 6.4528 6.0000 -0.4528 3.7638 3.7638 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8489 1.0000 0.1511 0.9309 0.9309 -0.0000
4 H 0.8489 1.0000 0.1511 0.9309 0.9309 0.0000
5 H 0.8497 1.0000 0.1503 0.9308 0.9308 -0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9255 B( 0-C , 2-H ) : 0.9618 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9618 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.634 sec
Sum of individual times .... 0.586 sec ( 92.5%)
Fock matrix formation .... 0.580 sec ( 91.5%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.003 sec ( 0.5%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197493361979
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01712 -0.00636 -0.00000
Nuclear contribution : 0.01860 0.00695 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00148 0.00059 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00159
Magnitude (Debye) : 0.00405
Timings for individual modules:
Sum of individual times ... 1.019 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 35.3 %
SCF iterations ... 0.660 sec (= 0.011 min) 64.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 273 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 109.9 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.369104 1.019639 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.697505815946400 1.926838544926100 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 109.900 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 109.900 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3917178041 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.891e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19750416 -79.1975041619 0.000116 0.000116 0.000204 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19750431 Eh -2155.07365 eV
Components:
Nuclear Repulsion : 42.39171780 Eh 1153.53729 eV
Electronic Energy : -121.58922212 Eh -3308.61094 eV
One Electron Energy: -189.24653936 Eh -5149.66014 eV
Two Electron Energy: 67.65731724 Eh 1841.04920 eV
Virial components:
Potential Energy : -158.54051834 Eh -4314.10683 eV
Kinetic Energy : 79.34301403 Eh 2159.03317 eV
Virial Ratio : 1.99816607
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5000e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.7049e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8511e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8979e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3724e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210660 -305.0576
1 2.0000 -11.210017 -305.0401
2 2.0000 -1.022944 -27.8357
3 2.0000 -0.847293 -23.0560
4 2.0000 -0.599576 -16.3153
5 2.0000 -0.598413 -16.2836
6 2.0000 -0.506162 -13.7734
7 2.0000 -0.485621 -13.2144
8 2.0000 -0.485261 -13.2046
9 0.0000 0.241309 6.5663
10 0.0000 0.301595 8.2068
11 0.0000 0.315888 8.5957
12 0.0000 0.316560 8.6140
13 0.0000 0.336433 9.1548
14 0.0000 0.337082 9.1725
15 0.0000 0.405843 11.0435
16 0.0000 0.737785 20.0761
17 0.0000 0.757003 20.5991
18 0.0000 0.759556 20.6686
19 0.0000 0.858634 23.3646
20 0.0000 0.861727 23.4488
21 0.0000 0.954693 25.9785
22 0.0000 1.216492 33.1024
23 0.0000 1.216802 33.1109
24 0.0000 1.223533 33.2940
25 0.0000 1.265423 34.4339
26 0.0000 1.267140 34.4806
27 0.0000 1.268193 34.5093
28 0.0000 1.310660 35.6649
29 0.0000 1.699299 46.2403
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451705
1 C : -0.452810
2 H : 0.150709
3 H : 0.151036
4 H : 0.151036
5 H : 0.150312
6 H : 0.150711
7 H : 0.150711
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.350022 s : 3.350022
pz : 1.081177 p : 3.101683
px : 0.940587
py : 1.079919
1 C s : 3.349341 s : 3.349341
pz : 1.080286 p : 3.103468
px : 0.941835
py : 1.081347
2 H s : 0.849291 s : 0.849291
3 H s : 0.848964 s : 0.848964
4 H s : 0.848964 s : 0.848964
5 H s : 0.849688 s : 0.849688
6 H s : 0.849289 s : 0.849289
7 H s : 0.849289 s : 0.849289
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314306
1 C : -0.315223
2 H : 0.105177
3 H : 0.105158
4 H : 0.105158
5 H : 0.104410
6 H : 0.104813
7 H : 0.104813
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983547 s : 2.983547
pz : 1.132611 p : 3.330759
px : 1.066693
py : 1.131454
1 C s : 2.983485 s : 2.983485
pz : 1.132197 p : 3.331738
px : 1.066964
py : 1.132577
2 H s : 0.894823 s : 0.894823
3 H s : 0.894842 s : 0.894842
4 H s : 0.894842 s : 0.894842
5 H s : 0.895590 s : 0.895590
6 H s : 0.895187 s : 0.895187
7 H s : 0.895187 s : 0.895187
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4517 6.0000 -0.4517 3.7646 3.7646 -0.0000
1 C 6.4528 6.0000 -0.4528 3.7639 3.7639 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8490 1.0000 0.1510 0.9309 0.9309 -0.0000
4 H 0.8490 1.0000 0.1510 0.9309 0.9309 -0.0000
5 H 0.8497 1.0000 0.1503 0.9308 0.9308 0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9255 B( 0-C , 2-H ) : 0.9618 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9617 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.609 sec
Sum of individual times .... 0.570 sec ( 93.7%)
Fock matrix formation .... 0.566 sec ( 93.0%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.1%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197504311919
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01590 -0.00592 -0.00000
Nuclear contribution : 0.01727 0.00647 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00136 0.00055 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00147
Magnitude (Debye) : 0.00374
Timings for individual modules:
Sum of individual times ... 0.998 sec (= 0.017 min)
GTO integral calculation ... 0.364 sec (= 0.006 min) 36.5 %
SCF iterations ... 0.634 sec (= 0.011 min) 63.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 391 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.0 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.370883 1.018993 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.700867719553525 1.925618233497966 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.000 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.000 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3907522256 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.895e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19751429 -79.1975142937 0.000116 0.000116 0.000204 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19751444 Eh -2155.07393 eV
Components:
Nuclear Repulsion : 42.39075223 Eh 1153.51101 eV
Electronic Energy : -121.58826667 Eh -3308.58494 eV
One Electron Energy: -189.24459878 Eh -5149.60733 eV
Two Electron Energy: 67.65633211 Eh 1841.02239 eV
Virial components:
Potential Energy : -158.54040643 Eh -4314.10378 eV
Kinetic Energy : 79.34289198 Eh 2159.02985 eV
Virial Ratio : 1.99816773
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4997e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6987e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8548e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8966e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3709e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210664 -305.0577
1 2.0000 -11.210031 -305.0404
2 2.0000 -1.022920 -27.8351
3 2.0000 -0.847348 -23.0575
4 2.0000 -0.599483 -16.3128
5 2.0000 -0.598409 -16.2835
6 2.0000 -0.506241 -13.7755
7 2.0000 -0.485604 -13.2140
8 2.0000 -0.485261 -13.2046
9 0.0000 0.241332 6.5670
10 0.0000 0.301554 8.2057
11 0.0000 0.315895 8.5959
12 0.0000 0.316514 8.6128
13 0.0000 0.336494 9.1565
14 0.0000 0.337092 9.1728
15 0.0000 0.405892 11.0449
16 0.0000 0.737838 20.0776
17 0.0000 0.757013 20.5994
18 0.0000 0.759363 20.6633
19 0.0000 0.858861 23.3708
20 0.0000 0.861716 23.4485
21 0.0000 0.954690 25.9784
22 0.0000 1.216536 33.1036
23 0.0000 1.216803 33.1109
24 0.0000 1.223631 33.2967
25 0.0000 1.265425 34.4340
26 0.0000 1.267120 34.4801
27 0.0000 1.268015 34.5044
28 0.0000 1.310609 35.6635
29 0.0000 1.699316 46.2407
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451767
1 C : -0.452787
2 H : 0.150718
3 H : 0.151021
4 H : 0.151021
5 H : 0.150352
6 H : 0.150721
7 H : 0.150721
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349983 s : 3.349983
pz : 1.081145 p : 3.101784
px : 0.940657
py : 1.079982
1 C s : 3.349350 s : 3.349350
pz : 1.080322 p : 3.103437
px : 0.941816
py : 1.081299
2 H s : 0.849282 s : 0.849282
3 H s : 0.848979 s : 0.848979
4 H s : 0.848979 s : 0.848979
5 H s : 0.849648 s : 0.849648
6 H s : 0.849279 s : 0.849279
7 H s : 0.849279 s : 0.849279
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314339
1 C : -0.315191
2 H : 0.105155
3 H : 0.105141
4 H : 0.105141
5 H : 0.104449
6 H : 0.104822
7 H : 0.104822
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983532 s : 2.983532
pz : 1.132599 p : 3.330807
px : 1.066680
py : 1.131529
1 C s : 2.983474 s : 2.983474
pz : 1.132216 p : 3.331717
px : 1.066935
py : 1.132566
2 H s : 0.894845 s : 0.894845
3 H s : 0.894859 s : 0.894859
4 H s : 0.894859 s : 0.894859
5 H s : 0.895551 s : 0.895551
6 H s : 0.895178 s : 0.895178
7 H s : 0.895178 s : 0.895178
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4518 6.0000 -0.4518 3.7646 3.7646 0.0000
1 C 6.4528 6.0000 -0.4528 3.7639 3.7639 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8490 1.0000 0.1510 0.9309 0.9309 0.0000
4 H 0.8490 1.0000 0.1510 0.9309 0.9309 0.0000
5 H 0.8496 1.0000 0.1504 0.9308 0.9308 0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9256 B( 0-C , 2-H ) : 0.9618 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9617 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.624 sec
Sum of individual times .... 0.581 sec ( 93.2%)
Fock matrix formation .... 0.577 sec ( 92.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197514443703
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01468 -0.00548 -0.00000
Nuclear contribution : 0.01593 0.00599 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00125 0.00051 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00135
Magnitude (Debye) : 0.00344
Timings for individual modules:
Sum of individual times ... 1.007 sec (= 0.017 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 35.6 %
SCF iterations ... 0.648 sec (= 0.011 min) 64.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 257 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.1 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.372661 1.018344 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.704227488196029 1.924392056302742 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.100 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.100 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3897897558 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.899e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19752361 -79.1975236078 0.000115 0.000115 0.000204 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19752376 Eh -2155.07418 eV
Components:
Nuclear Repulsion : 42.38978976 Eh 1153.48482 eV
Electronic Energy : -121.58731351 Eh -3308.55900 eV
One Electron Energy: -189.24266251 Eh -5149.55465 eV
Two Electron Energy: 67.65534900 Eh 1840.99564 eV
Virial components:
Potential Energy : -158.54029413 Eh -4314.10073 eV
Kinetic Energy : 79.34277037 Eh 2159.02654 eV
Virial Ratio : 1.99816938
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4995e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6926e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8584e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8951e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3690e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210668 -305.0578
1 2.0000 -11.210045 -305.0408
2 2.0000 -1.022896 -27.8344
3 2.0000 -0.847403 -23.0590
4 2.0000 -0.599389 -16.3102
5 2.0000 -0.598406 -16.2835
6 2.0000 -0.506323 -13.7777
7 2.0000 -0.485586 -13.2135
8 2.0000 -0.485260 -13.2046
9 0.0000 0.241356 6.5676
10 0.0000 0.301513 8.2046
11 0.0000 0.315903 8.5961
12 0.0000 0.316468 8.6115
13 0.0000 0.336555 9.1581
14 0.0000 0.337103 9.1730
15 0.0000 0.405940 11.0462
16 0.0000 0.737892 20.0791
17 0.0000 0.757022 20.5996
18 0.0000 0.759170 20.6581
19 0.0000 0.859088 23.3770
20 0.0000 0.861705 23.4482
21 0.0000 0.954688 25.9784
22 0.0000 1.216577 33.1048
23 0.0000 1.216805 33.1109
24 0.0000 1.223733 33.2995
25 0.0000 1.265426 34.4340
26 0.0000 1.267089 34.4792
27 0.0000 1.267848 34.4999
28 0.0000 1.310558 35.6621
29 0.0000 1.699331 46.2412
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451830
1 C : -0.452765
2 H : 0.150727
3 H : 0.151007
4 H : 0.151007
5 H : 0.150392
6 H : 0.150731
7 H : 0.150731
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349943 s : 3.349943
pz : 1.081113 p : 3.101887
px : 0.940727
py : 1.080046
1 C s : 3.349358 s : 3.349358
pz : 1.080357 p : 3.103407
px : 0.941797
py : 1.081252
2 H s : 0.849273 s : 0.849273
3 H s : 0.848993 s : 0.848993
4 H s : 0.848993 s : 0.848993
5 H s : 0.849608 s : 0.849608
6 H s : 0.849269 s : 0.849269
7 H s : 0.849269 s : 0.849269
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314373
1 C : -0.315159
2 H : 0.105134
3 H : 0.105124
4 H : 0.105124
5 H : 0.104489
6 H : 0.104831
7 H : 0.104831
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983517 s : 2.983517
pz : 1.132586 p : 3.330857
px : 1.066666
py : 1.131605
1 C s : 2.983462 s : 2.983462
pz : 1.132235 p : 3.331696
px : 1.066906
py : 1.132556
2 H s : 0.894866 s : 0.894866
3 H s : 0.894876 s : 0.894876
4 H s : 0.894876 s : 0.894876
5 H s : 0.895511 s : 0.895511
6 H s : 0.895169 s : 0.895169
7 H s : 0.895169 s : 0.895169
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4518 6.0000 -0.4518 3.7646 3.7646 -0.0000
1 C 6.4528 6.0000 -0.4528 3.7640 3.7640 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 0.0000
3 H 0.8490 1.0000 0.1510 0.9309 0.9309 -0.0000
4 H 0.8490 1.0000 0.1510 0.9309 0.9309 -0.0000
5 H 0.8496 1.0000 0.1504 0.9307 0.9307 -0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9256 B( 0-C , 2-H ) : 0.9618 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9617 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.639 sec
Sum of individual times .... 0.598 sec ( 93.5%)
Fock matrix formation .... 0.592 sec ( 92.7%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.4%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197523757783
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01346 -0.00503 -0.00000
Nuclear contribution : 0.01460 0.00550 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00114 0.00047 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00123
Magnitude (Debye) : 0.00313
Timings for individual modules:
Sum of individual times ... 1.031 sec (= 0.017 min)
GTO integral calculation ... 0.367 sec (= 0.006 min) 35.6 %
SCF iterations ... 0.664 sec (= 0.011 min) 64.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 284 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.2 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.374438 1.017692 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.707585111639474 1.923160017075578 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3888303895 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.903e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19753210 -79.1975321047 0.000113 0.000113 0.000203 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19753225 Eh -2155.07441 eV
Components:
Nuclear Repulsion : 42.38883039 Eh 1153.45872 eV
Electronic Energy : -121.58636264 Eh -3308.53313 eV
One Electron Energy: -189.24073053 Eh -5149.50207 eV
Two Electron Energy: 67.65436789 Eh 1840.96894 eV
Virial components:
Potential Energy : -158.54018144 Eh -4314.09766 eV
Kinetic Energy : 79.34264918 Eh 2159.02325 eV
Virial Ratio : 1.99817101
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4992e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6865e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8621e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8933e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3668e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210672 -305.0579
1 2.0000 -11.210059 -305.0412
2 2.0000 -1.022873 -27.8338
3 2.0000 -0.847458 -23.0605
4 2.0000 -0.599296 -16.3077
5 2.0000 -0.598403 -16.2834
6 2.0000 -0.506405 -13.7800
7 2.0000 -0.485566 -13.2129
8 2.0000 -0.485260 -13.2046
9 0.0000 0.241379 6.5683
10 0.0000 0.301471 8.2034
11 0.0000 0.315910 8.5963
12 0.0000 0.316423 8.6103
13 0.0000 0.336615 9.1598
14 0.0000 0.337113 9.1733
15 0.0000 0.405989 11.0475
16 0.0000 0.737946 20.0805
17 0.0000 0.757031 20.5999
18 0.0000 0.758979 20.6529
19 0.0000 0.859314 23.3831
20 0.0000 0.861694 23.4479
21 0.0000 0.954685 25.9783
22 0.0000 1.216615 33.1058
23 0.0000 1.216807 33.1110
24 0.0000 1.223837 33.3023
25 0.0000 1.265427 34.4340
26 0.0000 1.267040 34.4779
27 0.0000 1.267699 34.4958
28 0.0000 1.310507 35.6607
29 0.0000 1.699343 46.2415
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451893
1 C : -0.452743
2 H : 0.150736
3 H : 0.150993
4 H : 0.150993
5 H : 0.150432
6 H : 0.150741
7 H : 0.150741
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349903 s : 3.349903
pz : 1.081081 p : 3.101990
px : 0.940798
py : 1.080111
1 C s : 3.349367 s : 3.349367
pz : 1.080393 p : 3.103376
px : 0.941778
py : 1.081205
2 H s : 0.849264 s : 0.849264
3 H s : 0.849007 s : 0.849007
4 H s : 0.849007 s : 0.849007
5 H s : 0.849568 s : 0.849568
6 H s : 0.849259 s : 0.849259
7 H s : 0.849259 s : 0.849259
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314408
1 C : -0.315127
2 H : 0.105113
3 H : 0.105106
4 H : 0.105106
5 H : 0.104529
6 H : 0.104840
7 H : 0.104840
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983501 s : 2.983501
pz : 1.132574 p : 3.330907
px : 1.066653
py : 1.131680
1 C s : 2.983451 s : 2.983451
pz : 1.132254 p : 3.331675
px : 1.066876
py : 1.132545
2 H s : 0.894887 s : 0.894887
3 H s : 0.894894 s : 0.894894
4 H s : 0.894894 s : 0.894894
5 H s : 0.895471 s : 0.895471
6 H s : 0.895160 s : 0.895160
7 H s : 0.895160 s : 0.895160
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4519 6.0000 -0.4519 3.7646 3.7646 0.0000
1 C 6.4527 6.0000 -0.4527 3.7640 3.7640 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 -0.0000
3 H 0.8490 1.0000 0.1510 0.9309 0.9309 -0.0000
4 H 0.8490 1.0000 0.1510 0.9309 0.9309 -0.0000
5 H 0.8496 1.0000 0.1504 0.9307 0.9307 0.0000
6 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
7 H 0.8493 1.0000 0.1507 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9256 B( 0-C , 2-H ) : 0.9618 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9617 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.620 sec
Sum of individual times .... 0.580 sec ( 93.5%)
Fock matrix formation .... 0.576 sec ( 92.8%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.1%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197532254614
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01224 -0.00459 0.00000
Nuclear contribution : 0.01327 0.00501 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00103 0.00043 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00111
Magnitude (Debye) : 0.00282
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 35.8 %
SCF iterations ... 0.646 sec (= 0.011 min) 64.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 264 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.3 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.376214 1.017037 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.710940579655956 1.921922119569479 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.300 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.300 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3878741215 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.907e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19753978 -79.1975397848 0.000108 0.000108 0.000203 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19753993 Eh -2155.07462 eV
Components:
Nuclear Repulsion : 42.38787412 Eh 1153.43269 eV
Electronic Energy : -121.58541406 Eh -3308.50732 eV
One Electron Energy: -189.23880284 Eh -5149.44962 eV
Two Electron Energy: 67.65338879 Eh 1840.94230 eV
Virial components:
Potential Energy : -158.54006836 Eh -4314.09458 eV
Kinetic Energy : 79.34252843 Eh 2159.01996 eV
Virial Ratio : 1.99817263
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4990e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6803e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8659e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8913e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3644e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210677 -305.0580
1 2.0000 -11.210072 -305.0416
2 2.0000 -1.022849 -27.8331
3 2.0000 -0.847513 -23.0620
4 2.0000 -0.599203 -16.3051
5 2.0000 -0.598400 -16.2833
6 2.0000 -0.506489 -13.7823
7 2.0000 -0.485543 -13.2123
8 2.0000 -0.485260 -13.2046
9 0.0000 0.241402 6.5689
10 0.0000 0.301429 8.2023
11 0.0000 0.315917 8.5965
12 0.0000 0.316377 8.6091
13 0.0000 0.336676 9.1614
14 0.0000 0.337124 9.1736
15 0.0000 0.406037 11.0488
16 0.0000 0.738000 20.0820
17 0.0000 0.757041 20.6001
18 0.0000 0.758788 20.6477
19 0.0000 0.859541 23.3893
20 0.0000 0.861684 23.4476
21 0.0000 0.954683 25.9782
22 0.0000 1.216649 33.1067
23 0.0000 1.216808 33.1110
24 0.0000 1.223946 33.3053
25 0.0000 1.265429 34.4341
26 0.0000 1.266963 34.4758
27 0.0000 1.267578 34.4925
28 0.0000 1.310457 35.6593
29 0.0000 1.699353 46.2417
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451956
1 C : -0.452721
2 H : 0.150746
3 H : 0.150979
4 H : 0.150979
5 H : 0.150472
6 H : 0.150751
7 H : 0.150751
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349862 s : 3.349862
pz : 1.081049 p : 3.102094
px : 0.940870
py : 1.080176
1 C s : 3.349376 s : 3.349376
pz : 1.080429 p : 3.103345
px : 0.941759
py : 1.081158
2 H s : 0.849254 s : 0.849254
3 H s : 0.849021 s : 0.849021
4 H s : 0.849021 s : 0.849021
5 H s : 0.849528 s : 0.849528
6 H s : 0.849249 s : 0.849249
7 H s : 0.849249 s : 0.849249
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314443
1 C : -0.315094
2 H : 0.105093
3 H : 0.105089
4 H : 0.105089
5 H : 0.104569
6 H : 0.104849
7 H : 0.104849
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983485 s : 2.983485
pz : 1.132561 p : 3.330958
px : 1.066640
py : 1.131757
1 C s : 2.983440 s : 2.983440
pz : 1.132273 p : 3.331654
px : 1.066847
py : 1.132534
2 H s : 0.894907 s : 0.894907
3 H s : 0.894911 s : 0.894911
4 H s : 0.894911 s : 0.894911
5 H s : 0.895431 s : 0.895431
6 H s : 0.895151 s : 0.895151
7 H s : 0.895151 s : 0.895151
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4520 6.0000 -0.4520 3.7646 3.7646 -0.0000
1 C 6.4527 6.0000 -0.4527 3.7641 3.7641 0.0000
2 H 0.8493 1.0000 0.1507 0.9307 0.9307 0.0000
3 H 0.8490 1.0000 0.1510 0.9308 0.9308 -0.0000
4 H 0.8490 1.0000 0.1510 0.9308 0.9308 -0.0000
5 H 0.8495 1.0000 0.1505 0.9307 0.9307 -0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9257 B( 0-C , 2-H ) : 0.9617 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9617 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.640 sec
Sum of individual times .... 0.603 sec ( 94.2%)
Fock matrix formation .... 0.578 sec ( 90.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.1%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.022 sec ( 3.5%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197539934652
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.01102 -0.00414 0.00000
Nuclear contribution : 0.01194 0.00452 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00091 0.00038 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00099
Magnitude (Debye) : 0.00252
Timings for individual modules:
Sum of individual times ... 1.039 sec (= 0.017 min)
GTO integral calculation ... 0.375 sec (= 0.006 min) 36.1 %
SCF iterations ... 0.664 sec (= 0.011 min) 63.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 289 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.4 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.377988 1.016379 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.714293882024138 1.920678367555295 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.400 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.400 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3869209466 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.911e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19754665 -79.1975466485 0.000103 0.000103 0.000203 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19754680 Eh -2155.07481 eV
Components:
Nuclear Repulsion : 42.38692095 Eh 1153.40676 eV
Electronic Energy : -121.58446774 Eh -3308.48157 eV
One Electron Energy: -189.23687944 Eh -5149.39728 eV
Two Electron Energy: 67.65241169 Eh 1840.91571 eV
Virial components:
Potential Energy : -158.53995489 Eh -4314.09150 eV
Kinetic Energy : 79.34240810 Eh 2159.01669 eV
Virial Ratio : 1.99817423
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4988e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6742e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8697e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8890e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3618e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210682 -305.0582
1 2.0000 -11.210086 -305.0419
2 2.0000 -1.022826 -27.8325
3 2.0000 -0.847569 -23.0635
4 2.0000 -0.599110 -16.3026
5 2.0000 -0.598396 -16.2832
6 2.0000 -0.506574 -13.7846
7 2.0000 -0.485519 -13.2117
8 2.0000 -0.485260 -13.2046
9 0.0000 0.241426 6.5695
10 0.0000 0.301387 8.2011
11 0.0000 0.315925 8.5967
12 0.0000 0.316332 8.6078
13 0.0000 0.336736 9.1631
14 0.0000 0.337135 9.1739
15 0.0000 0.406086 11.0501
16 0.0000 0.738053 20.0835
17 0.0000 0.757050 20.6004
18 0.0000 0.758599 20.6425
19 0.0000 0.859768 23.3955
20 0.0000 0.861673 23.4473
21 0.0000 0.954681 25.9782
22 0.0000 1.216681 33.1076
23 0.0000 1.216810 33.1111
24 0.0000 1.224057 33.3083
25 0.0000 1.265430 34.4341
26 0.0000 1.266854 34.4729
27 0.0000 1.267490 34.4901
28 0.0000 1.310406 35.6580
29 0.0000 1.699360 46.2419
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452020
1 C : -0.452700
2 H : 0.150756
3 H : 0.150965
4 H : 0.150965
5 H : 0.150512
6 H : 0.150761
7 H : 0.150761
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349821 s : 3.349821
pz : 1.081017 p : 3.102200
px : 0.940942
py : 1.080241
1 C s : 3.349385 s : 3.349385
pz : 1.080464 p : 3.103315
px : 0.941739
py : 1.081112
2 H s : 0.849244 s : 0.849244
3 H s : 0.849035 s : 0.849035
4 H s : 0.849035 s : 0.849035
5 H s : 0.849488 s : 0.849488
6 H s : 0.849239 s : 0.849239
7 H s : 0.849239 s : 0.849239
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314480
1 C : -0.315062
2 H : 0.105073
3 H : 0.105072
4 H : 0.105072
5 H : 0.104609
6 H : 0.104858
7 H : 0.104858
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983469 s : 2.983469
pz : 1.132549 p : 3.331010
px : 1.066628
py : 1.131833
1 C s : 2.983429 s : 2.983429
pz : 1.132292 p : 3.331633
px : 1.066817
py : 1.132524
2 H s : 0.894927 s : 0.894927
3 H s : 0.894928 s : 0.894928
4 H s : 0.894928 s : 0.894928
5 H s : 0.895391 s : 0.895391
6 H s : 0.895142 s : 0.895142
7 H s : 0.895142 s : 0.895142
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4520 6.0000 -0.4520 3.7646 3.7646 0.0000
1 C 6.4527 6.0000 -0.4527 3.7642 3.7642 -0.0000
2 H 0.8492 1.0000 0.1508 0.9307 0.9307 -0.0000
3 H 0.8490 1.0000 0.1510 0.9308 0.9308 -0.0000
4 H 0.8490 1.0000 0.1510 0.9308 0.9308 -0.0000
5 H 0.8495 1.0000 0.1505 0.9307 0.9307 -0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9257 B( 0-C , 2-H ) : 0.9617 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9617 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.630 sec
Sum of individual times .... 0.588 sec ( 93.4%)
Fock matrix formation .... 0.584 sec ( 92.8%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197546798342
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00980 -0.00369 0.00000
Nuclear contribution : 0.01061 0.00403 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00080 0.00034 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00087
Magnitude (Debye) : 0.00222
Timings for individual modules:
Sum of individual times ... 1.014 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 35.4 %
SCF iterations ... 0.655 sec (= 0.011 min) 64.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 288 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.5 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.379761 1.015718 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.717645008529279 1.919428764821710 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.500 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.500 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3859708596 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.915e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19755270 -79.1975526963 0.000103 0.000103 0.000203 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19755285 Eh -2155.07497 eV
Components:
Nuclear Repulsion : 42.38597086 Eh 1153.38090 eV
Electronic Energy : -121.58352371 Eh -3308.45588 eV
One Electron Energy: -189.23496031 Eh -5149.34506 eV
Two Electron Energy: 67.65143661 Eh 1840.88918 eV
Virial components:
Potential Energy : -158.53984104 Eh -4314.08840 eV
Kinetic Energy : 79.34228819 Eh 2159.01342 eV
Virial Ratio : 1.99817581
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4986e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6681e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8735e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8866e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3590e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210687 -305.0583
1 2.0000 -11.210099 -305.0423
2 2.0000 -1.022803 -27.8319
3 2.0000 -0.847624 -23.0650
4 2.0000 -0.599018 -16.3001
5 2.0000 -0.598393 -16.2831
6 2.0000 -0.506661 -13.7869
7 2.0000 -0.485493 -13.2109
8 2.0000 -0.485259 -13.2046
9 0.0000 0.241449 6.5702
10 0.0000 0.301344 8.2000
11 0.0000 0.315932 8.5969
12 0.0000 0.316287 8.6066
13 0.0000 0.336797 9.1647
14 0.0000 0.337145 9.1742
15 0.0000 0.406134 11.0515
16 0.0000 0.738107 20.0849
17 0.0000 0.757059 20.6006
18 0.0000 0.758410 20.6374
19 0.0000 0.859995 23.4017
20 0.0000 0.861662 23.4470
21 0.0000 0.954678 25.9781
22 0.0000 1.216709 33.1083
23 0.0000 1.216812 33.1111
24 0.0000 1.224172 33.3114
25 0.0000 1.265431 34.4341
26 0.0000 1.266715 34.4691
27 0.0000 1.267431 34.4886
28 0.0000 1.310355 35.6566
29 0.0000 1.699364 46.2420
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452085
1 C : -0.452679
2 H : 0.150766
3 H : 0.150951
4 H : 0.150951
5 H : 0.150553
6 H : 0.150771
7 H : 0.150771
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349779 s : 3.349779
pz : 1.080984 p : 3.102306
px : 0.941015
py : 1.080307
1 C s : 3.349394 s : 3.349394
pz : 1.080500 p : 3.103285
px : 0.941719
py : 1.081066
2 H s : 0.849234 s : 0.849234
3 H s : 0.849049 s : 0.849049
4 H s : 0.849049 s : 0.849049
5 H s : 0.849447 s : 0.849447
6 H s : 0.849229 s : 0.849229
7 H s : 0.849229 s : 0.849229
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314516
1 C : -0.315030
2 H : 0.105054
3 H : 0.105055
4 H : 0.105055
5 H : 0.104648
6 H : 0.104867
7 H : 0.104867
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983453 s : 2.983453
pz : 1.132536 p : 3.331063
px : 1.066616
py : 1.131911
1 C s : 2.983418 s : 2.983418
pz : 1.132311 p : 3.331612
px : 1.066787
py : 1.132514
2 H s : 0.894946 s : 0.894946
3 H s : 0.894945 s : 0.894945
4 H s : 0.894945 s : 0.894945
5 H s : 0.895352 s : 0.895352
6 H s : 0.895133 s : 0.895133
7 H s : 0.895133 s : 0.895133
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4521 6.0000 -0.4521 3.7646 3.7646 -0.0000
1 C 6.4527 6.0000 -0.4527 3.7642 3.7642 0.0000
2 H 0.8492 1.0000 0.1508 0.9307 0.9307 0.0000
3 H 0.8490 1.0000 0.1510 0.9308 0.9308 -0.0000
4 H 0.8490 1.0000 0.1510 0.9308 0.9308 -0.0000
5 H 0.8494 1.0000 0.1506 0.9307 0.9307 -0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9257 B( 0-C , 2-H ) : 0.9617 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9616 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.623 sec
Sum of individual times .... 0.586 sec ( 94.1%)
Fock matrix formation .... 0.583 sec ( 93.5%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197552846134
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00859 -0.00324 -0.00000
Nuclear contribution : 0.00928 0.00353 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00069 0.00030 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00076
Magnitude (Debye) : 0.00192
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 35.5 %
SCF iterations ... 0.649 sec (= 0.011 min) 64.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 270 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.6 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.381534 1.015054 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.720993948963267 1.918173315175232 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.600 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.600 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3850238552 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.919e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19755793 -79.1975579286 0.000102 0.000102 0.000203 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19755808 Eh -2155.07512 eV
Components:
Nuclear Repulsion : 42.38502386 Eh 1153.35513 eV
Electronic Energy : -121.58258193 Eh -3308.43025 eV
One Electron Energy: -189.23304545 Eh -5149.29295 eV
Two Electron Energy: 67.65046352 Eh 1840.86270 eV
Virial components:
Potential Energy : -158.53972679 Eh -4314.08529 eV
Kinetic Energy : 79.34216871 Eh 2159.01017 eV
Virial Ratio : 1.99817738
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4984e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6620e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8773e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8839e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3559e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210693 -305.0585
1 2.0000 -11.210111 -305.0426
2 2.0000 -1.022780 -27.8313
3 2.0000 -0.847680 -23.0665
4 2.0000 -0.598925 -16.2976
5 2.0000 -0.598390 -16.2830
6 2.0000 -0.506749 -13.7893
7 2.0000 -0.485466 -13.2102
8 2.0000 -0.485259 -13.2046
9 0.0000 0.241472 6.5708
10 0.0000 0.301300 8.1988
11 0.0000 0.315939 8.5971
12 0.0000 0.316243 8.6054
13 0.0000 0.336857 9.1664
14 0.0000 0.337156 9.1745
15 0.0000 0.406182 11.0528
16 0.0000 0.738161 20.0864
17 0.0000 0.757068 20.6009
18 0.0000 0.758223 20.6323
19 0.0000 0.860222 23.4078
20 0.0000 0.861651 23.4467
21 0.0000 0.954676 25.9780
22 0.0000 1.216733 33.1090
23 0.0000 1.216813 33.1112
24 0.0000 1.224290 33.3146
25 0.0000 1.265432 34.4342
26 0.0000 1.266555 34.4647
27 0.0000 1.267395 34.4876
28 0.0000 1.310305 35.6552
29 0.0000 1.699366 46.2421
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452150
1 C : -0.452658
2 H : 0.150777
3 H : 0.150937
4 H : 0.150937
5 H : 0.150593
6 H : 0.150782
7 H : 0.150782
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349736 s : 3.349736
pz : 1.080952 p : 3.102414
px : 0.941088
py : 1.080374
1 C s : 3.349403 s : 3.349403
pz : 1.080535 p : 3.103255
px : 0.941699
py : 1.081020
2 H s : 0.849223 s : 0.849223
3 H s : 0.849063 s : 0.849063
4 H s : 0.849063 s : 0.849063
5 H s : 0.849407 s : 0.849407
6 H s : 0.849218 s : 0.849218
7 H s : 0.849218 s : 0.849218
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314554
1 C : -0.314997
2 H : 0.105036
3 H : 0.105038
4 H : 0.105038
5 H : 0.104688
6 H : 0.104876
7 H : 0.104876
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983437 s : 2.983437
pz : 1.132524 p : 3.331117
px : 1.066604
py : 1.131989
1 C s : 2.983407 s : 2.983407
pz : 1.132331 p : 3.331591
px : 1.066756
py : 1.132504
2 H s : 0.894964 s : 0.894964
3 H s : 0.894962 s : 0.894962
4 H s : 0.894962 s : 0.894962
5 H s : 0.895312 s : 0.895312
6 H s : 0.895124 s : 0.895124
7 H s : 0.895124 s : 0.895124
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4521 6.0000 -0.4521 3.7646 3.7646 -0.0000
1 C 6.4527 6.0000 -0.4527 3.7643 3.7643 -0.0000
2 H 0.8492 1.0000 0.1508 0.9307 0.9307 -0.0000
3 H 0.8491 1.0000 0.1509 0.9308 0.9308 -0.0000
4 H 0.8491 1.0000 0.1509 0.9308 0.9308 -0.0000
5 H 0.8494 1.0000 0.1506 0.9307 0.9307 -0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9258 B( 0-C , 2-H ) : 0.9617 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9616 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.647 sec
Sum of individual times .... 0.603 sec ( 93.2%)
Fock matrix formation .... 0.598 sec ( 92.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.4%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197558078475
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00737 -0.00278 -0.00000
Nuclear contribution : 0.00795 0.00304 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00058 0.00026 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00064
Magnitude (Debye) : 0.00162
Timings for individual modules:
Sum of individual times ... 1.031 sec (= 0.017 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 34.7 %
SCF iterations ... 0.673 sec (= 0.011 min) 65.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 273 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.7 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.383305 1.014386 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.724340693124649 1.916912022440177 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.700 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.700 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3840799284 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.923e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19756235 -79.1975623460 0.000102 0.000102 0.000202 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19756250 Eh -2155.07524 eV
Components:
Nuclear Repulsion : 42.38407993 Eh 1153.32945 eV
Electronic Energy : -121.58164242 Eh -3308.40469 eV
One Electron Energy: -189.23113486 Eh -5149.24096 eV
Two Electron Energy: 67.64949243 Eh 1840.83628 eV
Virial components:
Potential Energy : -158.53961214 Eh -4314.08217 eV
Kinetic Energy : 79.34204965 Eh 2159.00693 eV
Virial Ratio : 1.99817893
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4982e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6559e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8812e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8810e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3526e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210700 -305.0586
1 2.0000 -11.210123 -305.0430
2 2.0000 -1.022758 -27.8307
3 2.0000 -0.847735 -23.0681
4 2.0000 -0.598833 -16.2951
5 2.0000 -0.598387 -16.2829
6 2.0000 -0.506838 -13.7918
7 2.0000 -0.485436 -13.2094
8 2.0000 -0.485259 -13.2046
9 0.0000 0.241495 6.5714
10 0.0000 0.301257 8.1976
11 0.0000 0.315946 8.5973
12 0.0000 0.316198 8.6042
13 0.0000 0.336918 9.1680
14 0.0000 0.337166 9.1748
15 0.0000 0.406229 11.0541
16 0.0000 0.738214 20.0878
17 0.0000 0.757077 20.6011
18 0.0000 0.758037 20.6272
19 0.0000 0.860449 23.4140
20 0.0000 0.861641 23.4464
21 0.0000 0.954673 25.9780
22 0.0000 1.216755 33.1096
23 0.0000 1.216814 33.1112
24 0.0000 1.224411 33.3179
25 0.0000 1.265433 34.4342
26 0.0000 1.266381 34.4600
27 0.0000 1.267372 34.4870
28 0.0000 1.310254 35.6538
29 0.0000 1.699365 46.2421
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452215
1 C : -0.452637
2 H : 0.150788
3 H : 0.150923
4 H : 0.150923
5 H : 0.150633
6 H : 0.150792
7 H : 0.150792
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349693 s : 3.349693
pz : 1.080919 p : 3.102522
px : 0.941162
py : 1.080440
1 C s : 3.349413 s : 3.349413
pz : 1.080571 p : 3.103225
px : 0.941679
py : 1.080975
2 H s : 0.849212 s : 0.849212
3 H s : 0.849077 s : 0.849077
4 H s : 0.849077 s : 0.849077
5 H s : 0.849367 s : 0.849367
6 H s : 0.849208 s : 0.849208
7 H s : 0.849208 s : 0.849208
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314592
1 C : -0.314965
2 H : 0.105017
3 H : 0.105021
4 H : 0.105021
5 H : 0.104728
6 H : 0.104885
7 H : 0.104885
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983421 s : 2.983421
pz : 1.132511 p : 3.331171
px : 1.066593
py : 1.132067
1 C s : 2.983395 s : 2.983395
pz : 1.132350 p : 3.331569
px : 1.066725
py : 1.132494
2 H s : 0.894983 s : 0.894983
3 H s : 0.894979 s : 0.894979
4 H s : 0.894979 s : 0.894979
5 H s : 0.895272 s : 0.895272
6 H s : 0.895115 s : 0.895115
7 H s : 0.895115 s : 0.895115
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4522 6.0000 -0.4522 3.7646 3.7646 0.0000
1 C 6.4526 6.0000 -0.4526 3.7644 3.7644 0.0000
2 H 0.8492 1.0000 0.1508 0.9307 0.9307 0.0000
3 H 0.8491 1.0000 0.1509 0.9308 0.9308 -0.0000
4 H 0.8491 1.0000 0.1509 0.9308 0.9308 -0.0000
5 H 0.8494 1.0000 0.1506 0.9307 0.9307 0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9258 B( 0-C , 2-H ) : 0.9616 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9616 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.629 sec
Sum of individual times .... 0.583 sec ( 92.7%)
Fock matrix formation .... 0.579 sec ( 92.0%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197562495807
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00615 -0.00232 0.00000
Nuclear contribution : 0.00662 0.00254 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00048 0.00021 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00052
Magnitude (Debye) : 0.00132
Timings for individual modules:
Sum of individual times ... 1.023 sec (= 0.017 min)
GTO integral calculation ... 0.367 sec (= 0.006 min) 35.9 %
SCF iterations ... 0.655 sec (= 0.011 min) 64.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 265 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.8 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.385074 1.013716 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.727685230818660 1.915644890458662 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.800 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.800 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3831390740 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.927e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19756595 -79.1975659488 0.000101 0.000101 0.000202 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19756610 Eh -2155.07534 eV
Components:
Nuclear Repulsion : 42.38313907 Eh 1153.30385 eV
Electronic Energy : -121.58070517 Eh -3308.37918 eV
One Electron Energy: -189.22922852 Eh -5149.18909 eV
Two Electron Energy: 67.64852335 Eh 1840.80991 eV
Virial components:
Potential Energy : -158.53949711 Eh -4314.07904 eV
Kinetic Energy : 79.34193101 Eh 2159.00370 eV
Virial Ratio : 1.99818047
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4980e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6498e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8852e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8780e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3491e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210707 -305.0588
1 2.0000 -11.210135 -305.0433
2 2.0000 -1.022735 -27.8300
3 2.0000 -0.847791 -23.0696
4 2.0000 -0.598741 -16.2926
5 2.0000 -0.598384 -16.2829
6 2.0000 -0.506928 -13.7942
7 2.0000 -0.485405 -13.2085
8 2.0000 -0.485259 -13.2046
9 0.0000 0.241518 6.5720
10 0.0000 0.301212 8.1964
11 0.0000 0.315953 8.5975
12 0.0000 0.316154 8.6030
13 0.0000 0.336978 9.1696
14 0.0000 0.337177 9.1750
15 0.0000 0.406277 11.0554
16 0.0000 0.738268 20.0893
17 0.0000 0.757086 20.6014
18 0.0000 0.757851 20.6222
19 0.0000 0.860676 23.4202
20 0.0000 0.861630 23.4461
21 0.0000 0.954671 25.9779
22 0.0000 1.216774 33.1101
23 0.0000 1.216816 33.1112
24 0.0000 1.224535 33.3213
25 0.0000 1.265434 34.4342
26 0.0000 1.266200 34.4550
27 0.0000 1.267358 34.4866
28 0.0000 1.310204 35.6525
29 0.0000 1.699361 46.2420
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452280
1 C : -0.452617
2 H : 0.150800
3 H : 0.150909
4 H : 0.150909
5 H : 0.150674
6 H : 0.150803
7 H : 0.150803
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349649 s : 3.349649
pz : 1.080887 p : 3.102631
px : 0.941237
py : 1.080507
1 C s : 3.349422 s : 3.349422
pz : 1.080607 p : 3.103195
px : 0.941658
py : 1.080930
2 H s : 0.849200 s : 0.849200
3 H s : 0.849091 s : 0.849091
4 H s : 0.849091 s : 0.849091
5 H s : 0.849326 s : 0.849326
6 H s : 0.849197 s : 0.849197
7 H s : 0.849197 s : 0.849197
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314631
1 C : -0.314932
2 H : 0.105000
3 H : 0.105004
4 H : 0.105004
5 H : 0.104768
6 H : 0.104894
7 H : 0.104894
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983405 s : 2.983405
pz : 1.132498 p : 3.331226
px : 1.066582
py : 1.132146
1 C s : 2.983384 s : 2.983384
pz : 1.132369 p : 3.331548
px : 1.066694
py : 1.132484
2 H s : 0.895000 s : 0.895000
3 H s : 0.894996 s : 0.894996
4 H s : 0.894996 s : 0.894996
5 H s : 0.895232 s : 0.895232
6 H s : 0.895106 s : 0.895106
7 H s : 0.895106 s : 0.895106
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4523 6.0000 -0.4523 3.7646 3.7646 -0.0000
1 C 6.4526 6.0000 -0.4526 3.7644 3.7644 -0.0000
2 H 0.8492 1.0000 0.1508 0.9307 0.9307 0.0000
3 H 0.8491 1.0000 0.1509 0.9307 0.9307 0.0000
4 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
5 H 0.8493 1.0000 0.1507 0.9307 0.9307 0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9258 B( 0-C , 2-H ) : 0.9616 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9616 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.630 sec
Sum of individual times .... 0.592 sec ( 93.9%)
Fock matrix formation .... 0.588 sec ( 93.3%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197566098575
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00493 -0.00187 -0.00000
Nuclear contribution : 0.00530 0.00203 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00037 0.00017 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00040
Magnitude (Debye) : 0.00103
Timings for individual modules:
Sum of individual times ... 1.014 sec (= 0.017 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 35.3 %
SCF iterations ... 0.656 sec (= 0.011 min) 64.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 265 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 110.9 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.386843 1.013042 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.731027551857260 1.914371923090590 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 110.900 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 110.900 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3822012868 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.931e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19756874 -79.1975687374 0.000101 0.000101 0.000202 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19756889 Eh -2155.07541 eV
Components:
Nuclear Repulsion : 42.38220129 Eh 1153.27833 eV
Electronic Energy : -121.57977017 Eh -3308.35374 eV
One Electron Energy: -189.22732643 Eh -5149.13733 eV
Two Electron Energy: 67.64755626 Eh 1840.78359 eV
Virial components:
Potential Energy : -158.53938167 Eh -4314.07590 eV
Kinetic Energy : 79.34181279 Eh 2159.00049 eV
Virial Ratio : 1.99818199
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4979e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6438e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8891e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8747e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3453e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210714 -305.0590
1 2.0000 -11.210147 -305.0436
2 2.0000 -1.022713 -27.8294
3 2.0000 -0.847847 -23.0711
4 2.0000 -0.598650 -16.2901
5 2.0000 -0.598382 -16.2828
6 2.0000 -0.507020 -13.7967
7 2.0000 -0.485371 -13.2076
8 2.0000 -0.485259 -13.2046
9 0.0000 0.241540 6.5726
10 0.0000 0.301168 8.1952
11 0.0000 0.315960 8.5977
12 0.0000 0.316110 8.6018
13 0.0000 0.337038 9.1713
14 0.0000 0.337187 9.1753
15 0.0000 0.406324 11.0567
16 0.0000 0.738321 20.0907
17 0.0000 0.757095 20.6016
18 0.0000 0.757667 20.6172
19 0.0000 0.860904 23.4264
20 0.0000 0.861619 23.4458
21 0.0000 0.954668 25.9778
22 0.0000 1.216790 33.1105
23 0.0000 1.216817 33.1113
24 0.0000 1.224662 33.3247
25 0.0000 1.265435 34.4342
26 0.0000 1.266013 34.4500
27 0.0000 1.267349 34.4863
28 0.0000 1.310153 35.6511
29 0.0000 1.699355 46.2418
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452346
1 C : -0.452597
2 H : 0.150812
3 H : 0.150895
4 H : 0.150895
5 H : 0.150715
6 H : 0.150813
7 H : 0.150813
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349604 s : 3.349604
pz : 1.080854 p : 3.102742
px : 0.941313
py : 1.080575
1 C s : 3.349432 s : 3.349432
pz : 1.080642 p : 3.103165
px : 0.941637
py : 1.080886
2 H s : 0.849188 s : 0.849188
3 H s : 0.849105 s : 0.849105
4 H s : 0.849105 s : 0.849105
5 H s : 0.849285 s : 0.849285
6 H s : 0.849187 s : 0.849187
7 H s : 0.849187 s : 0.849187
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314671
1 C : -0.314899
2 H : 0.104982
3 H : 0.104987
4 H : 0.104987
5 H : 0.104807
6 H : 0.104904
7 H : 0.104904
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983389 s : 2.983389
pz : 1.132486 p : 3.331282
px : 1.066572
py : 1.132225
1 C s : 2.983373 s : 2.983373
pz : 1.132388 p : 3.331526
px : 1.066663
py : 1.132475
2 H s : 0.895018 s : 0.895018
3 H s : 0.895013 s : 0.895013
4 H s : 0.895013 s : 0.895013
5 H s : 0.895193 s : 0.895193
6 H s : 0.895096 s : 0.895096
7 H s : 0.895096 s : 0.895096
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4523 6.0000 -0.4523 3.7646 3.7646 -0.0000
1 C 6.4526 6.0000 -0.4526 3.7645 3.7645 0.0000
2 H 0.8492 1.0000 0.1508 0.9307 0.9307 0.0000
3 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
4 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
5 H 0.8493 1.0000 0.1507 0.9307 0.9307 0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9259 B( 0-C , 2-H ) : 0.9616 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9616 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.701 sec
Sum of individual times .... 0.579 sec ( 82.5%)
Fock matrix formation .... 0.573 sec ( 81.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.004 sec ( 0.6%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197568887213
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00371 -0.00141 0.00000
Nuclear contribution : 0.00397 0.00153 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00026 0.00012 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00029
Magnitude (Debye) : 0.00074
Timings for individual modules:
Sum of individual times ... 1.097 sec (= 0.018 min)
GTO integral calculation ... 0.370 sec (= 0.006 min) 33.7 %
SCF iterations ... 0.727 sec (= 0.012 min) 66.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 362 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.0 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.388611 1.012365 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.734367646059159 1.913093124213642 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.000 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.000 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3812665618 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.935e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19757071 -79.1975707124 0.000101 0.000101 0.000202 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757086 Eh -2155.07547 eV
Components:
Nuclear Repulsion : 42.38126656 Eh 1153.25289 eV
Electronic Energy : -121.57883742 Eh -3308.32836 eV
One Electron Energy: -189.22542859 Eh -5149.08569 eV
Two Electron Energy: 67.64659117 Eh 1840.75733 eV
Virial components:
Potential Energy : -158.53926584 Eh -4314.07275 eV
Kinetic Energy : 79.34169498 Eh 2158.99728 eV
Virial Ratio : 1.99818350
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4977e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6377e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8931e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8713e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3414e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210722 -305.0593
1 2.0000 -11.210158 -305.0439
2 2.0000 -1.022691 -27.8288
3 2.0000 -0.847902 -23.0726
4 2.0000 -0.598558 -16.2876
5 2.0000 -0.598379 -16.2827
6 2.0000 -0.507113 -13.7992
7 2.0000 -0.485336 -13.2067
8 2.0000 -0.485259 -13.2046
9 0.0000 0.241563 6.5733
10 0.0000 0.301123 8.1940
11 0.0000 0.315968 8.5979
12 0.0000 0.316067 8.6006
13 0.0000 0.337098 9.1729
14 0.0000 0.337198 9.1756
15 0.0000 0.406372 11.0579
16 0.0000 0.738374 20.0922
17 0.0000 0.757104 20.6019
18 0.0000 0.757484 20.6122
19 0.0000 0.861131 23.4326
20 0.0000 0.861609 23.4456
21 0.0000 0.954666 25.9778
22 0.0000 1.216803 33.1109
23 0.0000 1.216819 33.1113
24 0.0000 1.224792 33.3283
25 0.0000 1.265436 34.4343
26 0.0000 1.265823 34.4448
27 0.0000 1.267344 34.4862
28 0.0000 1.310103 35.6497
29 0.0000 1.699347 46.2416
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452413
1 C : -0.452577
2 H : 0.150825
3 H : 0.150881
4 H : 0.150881
5 H : 0.150755
6 H : 0.150824
7 H : 0.150824
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349559 s : 3.349559
pz : 1.080821 p : 3.102853
px : 0.941389
py : 1.080643
1 C s : 3.349442 s : 3.349442
pz : 1.080678 p : 3.103135
px : 0.941616
py : 1.080841
2 H s : 0.849175 s : 0.849175
3 H s : 0.849119 s : 0.849119
4 H s : 0.849119 s : 0.849119
5 H s : 0.849245 s : 0.849245
6 H s : 0.849176 s : 0.849176
7 H s : 0.849176 s : 0.849176
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314712
1 C : -0.314866
2 H : 0.104966
3 H : 0.104970
4 H : 0.104970
5 H : 0.104847
6 H : 0.104913
7 H : 0.104913
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983372 s : 2.983372
pz : 1.132473 p : 3.331339
px : 1.066562
py : 1.132305
1 C s : 2.983362 s : 2.983362
pz : 1.132407 p : 3.331504
px : 1.066632
py : 1.132465
2 H s : 0.895034 s : 0.895034
3 H s : 0.895030 s : 0.895030
4 H s : 0.895030 s : 0.895030
5 H s : 0.895153 s : 0.895153
6 H s : 0.895087 s : 0.895087
7 H s : 0.895087 s : 0.895087
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4524 6.0000 -0.4524 3.7647 3.7647 -0.0000
1 C 6.4526 6.0000 -0.4526 3.7646 3.7646 0.0000
2 H 0.8492 1.0000 0.1508 0.9307 0.9307 -0.0000
3 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
4 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
5 H 0.8492 1.0000 0.1508 0.9307 0.9307 0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9259 B( 0-C , 2-H ) : 0.9616 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9616 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.622 sec
Sum of individual times .... 0.583 sec ( 93.7%)
Fock matrix formation .... 0.579 sec ( 93.0%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197570862172
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00249 -0.00094 -0.00000
Nuclear contribution : 0.00265 0.00102 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00016 0.00008 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00017
Magnitude (Debye) : 0.00044
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 35.6 %
SCF iterations ... 0.647 sec (= 0.011 min) 64.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 251 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.1 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.390377 1.011685 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.737705503249850 1.911808497723261 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.100 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.100 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3803348939 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.939e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19757187 -79.1975718741 0.000103 0.000103 0.000202 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757202 Eh -2155.07550 eV
Components:
Nuclear Repulsion : 42.38033489 Eh 1153.22754 eV
Electronic Energy : -121.57790692 Eh -3308.30304 eV
One Electron Energy: -189.22353499 Eh -5149.03416 eV
Two Electron Energy: 67.64562807 Eh 1840.73112 eV
Virial components:
Potential Energy : -158.53914962 Eh -4314.06958 eV
Kinetic Energy : 79.34157759 Eh 2158.99409 eV
Virial Ratio : 1.99818499
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4976e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6316e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8972e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8676e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3373e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210731 -305.0595
1 2.0000 -11.210168 -305.0442
2 2.0000 -1.022669 -27.8282
3 2.0000 -0.847958 -23.0741
4 2.0000 -0.598467 -16.2851
5 2.0000 -0.598376 -16.2826
6 2.0000 -0.507207 -13.8018
7 2.0000 -0.485300 -13.2057
8 2.0000 -0.485259 -13.2046
9 0.0000 0.241586 6.5739
10 0.0000 0.301077 8.1927
11 0.0000 0.315975 8.5981
12 0.0000 0.316023 8.5994
13 0.0000 0.337158 9.1745
14 0.0000 0.337208 9.1759
15 0.0000 0.406419 11.0592
16 0.0000 0.738428 20.0936
17 0.0000 0.757113 20.6021
18 0.0000 0.757302 20.6072
19 0.0000 0.861358 23.4387
20 0.0000 0.861598 23.4453
21 0.0000 0.954664 25.9777
22 0.0000 1.216813 33.1112
23 0.0000 1.216820 33.1114
24 0.0000 1.224925 33.3319
25 0.0000 1.265437 34.4343
26 0.0000 1.265631 34.4396
27 0.0000 1.267341 34.4861
28 0.0000 1.310052 35.6483
29 0.0000 1.699335 46.2413
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452480
1 C : -0.452558
2 H : 0.150838
3 H : 0.150868
4 H : 0.150868
5 H : 0.150796
6 H : 0.150834
7 H : 0.150834
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349514 s : 3.349514
pz : 1.080789 p : 3.102966
px : 0.941466
py : 1.080712
1 C s : 3.349453 s : 3.349453
pz : 1.080713 p : 3.103105
px : 0.941594
py : 1.080798
2 H s : 0.849162 s : 0.849162
3 H s : 0.849132 s : 0.849132
4 H s : 0.849132 s : 0.849132
5 H s : 0.849204 s : 0.849204
6 H s : 0.849166 s : 0.849166
7 H s : 0.849166 s : 0.849166
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314753
1 C : -0.314833
2 H : 0.104950
3 H : 0.104953
4 H : 0.104953
5 H : 0.104887
6 H : 0.104922
7 H : 0.104922
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983356 s : 2.983356
pz : 1.132460 p : 3.331397
px : 1.066552
py : 1.132385
1 C s : 2.983351 s : 2.983351
pz : 1.132426 p : 3.331482
px : 1.066600
py : 1.132456
2 H s : 0.895050 s : 0.895050
3 H s : 0.895047 s : 0.895047
4 H s : 0.895047 s : 0.895047
5 H s : 0.895113 s : 0.895113
6 H s : 0.895078 s : 0.895078
7 H s : 0.895078 s : 0.895078
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4525 6.0000 -0.4525 3.7647 3.7647 0.0000
1 C 6.4526 6.0000 -0.4526 3.7646 3.7646 0.0000
2 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
3 H 0.8491 1.0000 0.1509 0.9307 0.9307 0.0000
4 H 0.8491 1.0000 0.1509 0.9307 0.9307 0.0000
5 H 0.8492 1.0000 0.1508 0.9307 0.9307 0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.623 sec
Sum of individual times .... 0.583 sec ( 93.6%)
Fock matrix formation .... 0.579 sec ( 92.9%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197572023884
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00127 -0.00048 -0.00000
Nuclear contribution : 0.00132 0.00051 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00005 0.00003 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00006
Magnitude (Debye) : 0.00015
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 35.5 %
SCF iterations ... 0.649 sec (= 0.011 min) 64.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 250 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.2 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3794062781 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.943e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19757222 -79.1975722230 0.000103 0.000103 0.000201 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757237 Eh -2155.07551 eV
Components:
Nuclear Repulsion : 42.37940628 Eh 1153.20227 eV
Electronic Energy : -121.57697865 Eh -3308.27778 eV
One Electron Energy: -189.22164562 Eh -5148.98275 eV
Two Electron Energy: 67.64466697 Eh 1840.70497 eV
Virial components:
Potential Energy : -158.53903299 Eh -4314.06641 eV
Kinetic Energy : 79.34146062 Eh 2158.99090 eV
Virial Ratio : 1.99818647
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4975e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6256e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9013e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8639e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3330e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210740 -305.0597
1 2.0000 -11.210178 -305.0445
2 2.0000 -1.022647 -27.8276
3 2.0000 -0.848014 -23.0756
4 2.0000 -0.598376 -16.2826
5 2.0000 -0.598373 -16.2826
6 2.0000 -0.507302 -13.8044
7 2.0000 -0.485261 -13.2046
8 2.0000 -0.485260 -13.2046
9 0.0000 0.241608 6.5745
10 0.0000 0.301031 8.1915
11 0.0000 0.315980 8.5983
12 0.0000 0.315981 8.5983
13 0.0000 0.337218 9.1762
14 0.0000 0.337219 9.1762
15 0.0000 0.406466 11.0605
16 0.0000 0.738481 20.0951
17 0.0000 0.757122 20.6023
18 0.0000 0.757122 20.6023
19 0.0000 0.861585 23.4449
20 0.0000 0.861587 23.4450
21 0.0000 0.954661 25.9777
22 0.0000 1.216821 33.1114
23 0.0000 1.216821 33.1114
24 0.0000 1.225060 33.3356
25 0.0000 1.265438 34.4343
26 0.0000 1.265438 34.4343
27 0.0000 1.267339 34.4861
28 0.0000 1.310002 35.6470
29 0.0000 1.699322 46.2409
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452547
1 C : -0.452539
2 H : 0.150851
3 H : 0.150854
4 H : 0.150854
5 H : 0.150837
6 H : 0.150845
7 H : 0.150845
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349468 s : 3.349468
pz : 1.080756 p : 3.103079
px : 0.941543
py : 1.080780
1 C s : 3.349463 s : 3.349463
pz : 1.080749 p : 3.103076
px : 0.941573
py : 1.080754
2 H s : 0.849149 s : 0.849149
3 H s : 0.849146 s : 0.849146
4 H s : 0.849146 s : 0.849146
5 H s : 0.849163 s : 0.849163
6 H s : 0.849155 s : 0.849155
7 H s : 0.849155 s : 0.849155
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314795
1 C : -0.314800
2 H : 0.104934
3 H : 0.104936
4 H : 0.104936
5 H : 0.104926
6 H : 0.104931
7 H : 0.104931
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983339 s : 2.983339
pz : 1.132447 p : 3.331456
px : 1.066543
py : 1.132466
1 C s : 2.983340 s : 2.983340
pz : 1.132446 p : 3.331460
px : 1.066567
py : 1.132447
2 H s : 0.895066 s : 0.895066
3 H s : 0.895064 s : 0.895064
4 H s : 0.895064 s : 0.895064
5 H s : 0.895074 s : 0.895074
6 H s : 0.895069 s : 0.895069
7 H s : 0.895069 s : 0.895069
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4525 6.0000 -0.4525 3.7647 3.7647 0.0000
1 C 6.4525 6.0000 -0.4525 3.7647 3.7647 -0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
3 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
4 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
5 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.639 sec
Sum of individual times .... 0.581 sec ( 91.0%)
Fock matrix formation .... 0.577 sec ( 90.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197572372783
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00005 -0.00001 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00005 -0.00001 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00006
Magnitude (Debye) : 0.00014
Timings for individual modules:
Sum of individual times ... 1.022 sec (= 0.017 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 35.0 %
SCF iterations ... 0.664 sec (= 0.011 min) 65.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 267 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.3 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.393906 1.010317 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.744374465933689 1.909221777572716 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.300 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.300 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3784807092 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.947e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19757176 -79.1975717596 0.000104 0.000104 0.000201 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757191 Eh -2155.07549 eV
Components:
Nuclear Repulsion : 42.37848071 Eh 1153.17709 eV
Electronic Energy : -121.57605262 Eh -3308.25258 eV
One Electron Energy: -189.21976047 Eh -5148.93145 eV
Two Electron Energy: 67.64370785 Eh 1840.67887 eV
Virial components:
Potential Energy : -158.53891597 Eh -4314.06323 eV
Kinetic Energy : 79.34134406 Eh 2158.98773 eV
Virial Ratio : 1.99818793
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4974e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6195e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9054e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8599e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3285e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210750 -305.0600
1 2.0000 -11.210188 -305.0447
2 2.0000 -1.022625 -27.8270
3 2.0000 -0.848070 -23.0772
4 2.0000 -0.598371 -16.2825
5 2.0000 -0.598285 -16.2802
6 2.0000 -0.507399 -13.8070
7 2.0000 -0.485260 -13.2046
8 2.0000 -0.485221 -13.2035
9 0.0000 0.241630 6.5751
10 0.0000 0.300985 8.1902
11 0.0000 0.315938 8.5971
12 0.0000 0.315988 8.5985
13 0.0000 0.337229 9.1765
14 0.0000 0.337278 9.1778
15 0.0000 0.406513 11.0618
16 0.0000 0.738533 20.0965
17 0.0000 0.756942 20.5974
18 0.0000 0.757131 20.6026
19 0.0000 0.861577 23.4447
20 0.0000 0.861812 23.4511
21 0.0000 0.954659 25.9776
22 0.0000 1.216822 33.1114
23 0.0000 1.216826 33.1115
24 0.0000 1.225198 33.3393
25 0.0000 1.265244 34.4290
26 0.0000 1.265439 34.4343
27 0.0000 1.267340 34.4861
28 0.0000 1.309952 35.6456
29 0.0000 1.699305 46.2405
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452615
1 C : -0.452520
2 H : 0.150865
3 H : 0.150840
4 H : 0.150840
5 H : 0.150878
6 H : 0.150856
7 H : 0.150856
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349421 s : 3.349421
pz : 1.080723 p : 3.103194
px : 0.941621
py : 1.080850
1 C s : 3.349473 s : 3.349473
pz : 1.080784 p : 3.103046
px : 0.941551
py : 1.080711
2 H s : 0.849135 s : 0.849135
3 H s : 0.849160 s : 0.849160
4 H s : 0.849160 s : 0.849160
5 H s : 0.849122 s : 0.849122
6 H s : 0.849144 s : 0.849144
7 H s : 0.849144 s : 0.849144
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314837
1 C : -0.314766
2 H : 0.104919
3 H : 0.104919
4 H : 0.104919
5 H : 0.104966
6 H : 0.104940
7 H : 0.104940
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983322 s : 2.983322
pz : 1.132434 p : 3.331515
px : 1.066534
py : 1.132547
1 C s : 2.983329 s : 2.983329
pz : 1.132465 p : 3.331438
px : 1.066535
py : 1.132438
2 H s : 0.895081 s : 0.895081
3 H s : 0.895081 s : 0.895081
4 H s : 0.895081 s : 0.895081
5 H s : 0.895034 s : 0.895034
6 H s : 0.895060 s : 0.895060
7 H s : 0.895060 s : 0.895060
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4526 6.0000 -0.4526 3.7647 3.7647 0.0000
1 C 6.4525 6.0000 -0.4525 3.7648 3.7648 -0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
3 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
4 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
5 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.613 sec
Sum of individual times .... 0.573 sec ( 93.5%)
Fock matrix formation .... 0.569 sec ( 92.8%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197571909304
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00116 0.00046 -0.00000
Nuclear contribution : -0.00132 -0.00051 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00016 -0.00006 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00017
Magnitude (Debye) : 0.00043
Timings for individual modules:
Sum of individual times ... 0.998 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 36.0 %
SCF iterations ... 0.638 sec (= 0.011 min) 64.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 248 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.4 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.395669 1.009628 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.747705551112019 1.907919691792151 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.400 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.400 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3775581823 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.951e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19757048 -79.1975704842 0.000105 0.000105 0.000201 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757063 Eh -2155.07546 eV
Components:
Nuclear Repulsion : 42.37755818 Eh 1153.15198 eV
Electronic Energy : -121.57512882 Eh -3308.22744 eV
One Electron Energy: -189.21787955 Eh -5148.88027 eV
Two Electron Energy: 67.64275073 Eh 1840.65282 eV
Virial components:
Potential Energy : -158.53879855 Eh -4314.06003 eV
Kinetic Energy : 79.34122791 Eh 2158.98457 eV
Virial Ratio : 1.99818937
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4973e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6135e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9095e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8558e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3239e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210760 -305.0603
1 2.0000 -11.210197 -305.0450
2 2.0000 -1.022604 -27.8265
3 2.0000 -0.848126 -23.0787
4 2.0000 -0.598368 -16.2824
5 2.0000 -0.598194 -16.2777
6 2.0000 -0.507496 -13.8097
7 2.0000 -0.485260 -13.2046
8 2.0000 -0.485179 -13.2024
9 0.0000 0.241652 6.5757
10 0.0000 0.300938 8.1889
11 0.0000 0.315895 8.5959
12 0.0000 0.315995 8.5987
13 0.0000 0.337240 9.1768
14 0.0000 0.337337 9.1794
15 0.0000 0.406559 11.0630
16 0.0000 0.738586 20.0979
17 0.0000 0.756764 20.5926
18 0.0000 0.757140 20.6028
19 0.0000 0.861566 23.4444
20 0.0000 0.862040 23.4573
21 0.0000 0.954657 25.9775
22 0.0000 1.216823 33.1114
23 0.0000 1.216829 33.1116
24 0.0000 1.225338 33.3432
25 0.0000 1.265049 34.4237
26 0.0000 1.265439 34.4344
27 0.0000 1.267341 34.4861
28 0.0000 1.309902 35.6442
29 0.0000 1.699287 46.2399
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452683
1 C : -0.452501
2 H : 0.150879
3 H : 0.150826
4 H : 0.150826
5 H : 0.150919
6 H : 0.150867
7 H : 0.150867
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349374 s : 3.349374
pz : 1.080690 p : 3.103309
px : 0.941700
py : 1.080920
1 C s : 3.349484 s : 3.349484
pz : 1.080820 p : 3.103017
px : 0.941529
py : 1.080668
2 H s : 0.849121 s : 0.849121
3 H s : 0.849174 s : 0.849174
4 H s : 0.849174 s : 0.849174
5 H s : 0.849081 s : 0.849081
6 H s : 0.849133 s : 0.849133
7 H s : 0.849133 s : 0.849133
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314881
1 C : -0.314733
2 H : 0.104904
3 H : 0.104902
4 H : 0.104902
5 H : 0.105005
6 H : 0.104950
7 H : 0.104950
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983305 s : 2.983305
pz : 1.132421 p : 3.331576
px : 1.066525
py : 1.132629
1 C s : 2.983318 s : 2.983318
pz : 1.132484 p : 3.331415
px : 1.066502
py : 1.132429
2 H s : 0.895096 s : 0.895096
3 H s : 0.895098 s : 0.895098
4 H s : 0.895098 s : 0.895098
5 H s : 0.894995 s : 0.894995
6 H s : 0.895050 s : 0.895050
7 H s : 0.895050 s : 0.895050
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4527 6.0000 -0.4527 3.7647 3.7647 0.0000
1 C 6.4525 6.0000 -0.4525 3.7648 3.7648 -0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
3 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
4 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
5 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9261 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.622 sec
Sum of individual times .... 0.580 sec ( 93.2%)
Fock matrix formation .... 0.576 sec ( 92.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197570633877
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00238 0.00093 0.00000
Nuclear contribution : -0.00264 -0.00103 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00026 -0.00010 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00028
Magnitude (Debye) : 0.00072
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 35.6 %
SCF iterations ... 0.648 sec (= 0.011 min) 64.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 258 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.5 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.397430 1.008936 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.751034358649570 1.906611794157325 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.500 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.500 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3766386923 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.955e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19756840 -79.1975683972 0.000105 0.000105 0.000201 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19756855 Eh -2155.07540 eV
Components:
Nuclear Repulsion : 42.37663869 Eh 1153.12696 eV
Electronic Energy : -121.57420724 Eh -3308.20236 eV
One Electron Energy: -189.21600283 Eh -5148.82920 eV
Two Electron Energy: 67.64179560 Eh 1840.62683 eV
Virial components:
Potential Energy : -158.53868072 Eh -4314.05682 eV
Kinetic Energy : 79.34111217 Eh 2158.98142 eV
Virial Ratio : 1.99819080
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4972e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6075e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9137e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8515e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3191e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210771 -305.0606
1 2.0000 -11.210205 -305.0452
2 2.0000 -1.022582 -27.8259
3 2.0000 -0.848182 -23.0802
4 2.0000 -0.598366 -16.2824
5 2.0000 -0.598104 -16.2752
6 2.0000 -0.507595 -13.8124
7 2.0000 -0.485260 -13.2046
8 2.0000 -0.485136 -13.2012
9 0.0000 0.241675 6.5763
10 0.0000 0.300891 8.1877
11 0.0000 0.315853 8.5948
12 0.0000 0.316002 8.5989
13 0.0000 0.337251 9.1771
14 0.0000 0.337397 9.1810
15 0.0000 0.406606 11.0643
16 0.0000 0.738639 20.0994
17 0.0000 0.756587 20.5878
18 0.0000 0.757148 20.6031
19 0.0000 0.861555 23.4441
20 0.0000 0.862267 23.4635
21 0.0000 0.954654 25.9775
22 0.0000 1.216825 33.1115
23 0.0000 1.216829 33.1116
24 0.0000 1.225481 33.3470
25 0.0000 1.264854 34.4184
26 0.0000 1.265440 34.4344
27 0.0000 1.267343 34.4861
28 0.0000 1.309852 35.6429
29 0.0000 1.699265 46.2394
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452752
1 C : -0.452482
2 H : 0.150893
3 H : 0.150813
4 H : 0.150813
5 H : 0.150961
6 H : 0.150877
7 H : 0.150877
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349326 s : 3.349326
pz : 1.080656 p : 3.103426
px : 0.941780
py : 1.080990
1 C s : 3.349495 s : 3.349495
pz : 1.080855 p : 3.102988
px : 0.941506
py : 1.080626
2 H s : 0.849107 s : 0.849107
3 H s : 0.849187 s : 0.849187
4 H s : 0.849187 s : 0.849187
5 H s : 0.849039 s : 0.849039
6 H s : 0.849123 s : 0.849123
7 H s : 0.849123 s : 0.849123
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314925
1 C : -0.314699
2 H : 0.104890
3 H : 0.104886
4 H : 0.104886
5 H : 0.105045
6 H : 0.104959
7 H : 0.104959
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983288 s : 2.983288
pz : 1.132408 p : 3.331637
px : 1.066517
py : 1.132711
1 C s : 2.983307 s : 2.983307
pz : 1.132503 p : 3.331393
px : 1.066469
py : 1.132420
2 H s : 0.895110 s : 0.895110
3 H s : 0.895114 s : 0.895114
4 H s : 0.895114 s : 0.895114
5 H s : 0.894955 s : 0.894955
6 H s : 0.895041 s : 0.895041
7 H s : 0.895041 s : 0.895041
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4528 6.0000 -0.4528 3.7647 3.7647 -0.0000
1 C 6.4525 6.0000 -0.4525 3.7649 3.7649 -0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
3 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
4 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
5 H 0.8490 1.0000 0.1510 0.9306 0.9306 -0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9261 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.651 sec
Sum of individual times .... 0.607 sec ( 93.2%)
Fock matrix formation .... 0.595 sec ( 91.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.009 sec ( 1.4%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197568546932
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00360 0.00140 0.00000
Nuclear contribution : -0.00396 -0.00155 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00036 -0.00015 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00039
Magnitude (Debye) : 0.00100
Timings for individual modules:
Sum of individual times ... 1.040 sec (= 0.017 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 34.8 %
SCF iterations ... 0.678 sec (= 0.011 min) 65.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 284 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.6 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.399191 1.008240 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.754360878406217 1.905298088652320 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.600 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.600 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3757222342 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.959e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19756550 -79.1975654992 0.000105 0.000105 0.000201 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19756565 Eh -2155.07532 eV
Components:
Nuclear Repulsion : 42.37572223 Eh 1153.10202 eV
Electronic Energy : -121.57328788 Eh -3308.17735 eV
One Electron Energy: -189.21413033 Eh -5148.77825 eV
Two Electron Energy: 67.64084245 Eh 1840.60090 eV
Virial components:
Potential Energy : -158.53856249 Eh -4314.05361 eV
Kinetic Energy : 79.34099684 Eh 2158.97828 eV
Virial Ratio : 1.99819222
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4971e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.6015e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9179e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8470e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3141e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210783 -305.0609
1 2.0000 -11.210214 -305.0454
2 2.0000 -1.022561 -27.8253
3 2.0000 -0.848239 -23.0817
4 2.0000 -0.598363 -16.2823
5 2.0000 -0.598014 -16.2728
6 2.0000 -0.507695 -13.8151
7 2.0000 -0.485261 -13.2046
8 2.0000 -0.485091 -13.2000
9 0.0000 0.241697 6.5769
10 0.0000 0.300843 8.1864
11 0.0000 0.315811 8.5936
12 0.0000 0.316009 8.5990
13 0.0000 0.337261 9.1773
14 0.0000 0.337457 9.1827
15 0.0000 0.406652 11.0656
16 0.0000 0.738691 20.1008
17 0.0000 0.756411 20.5830
18 0.0000 0.757157 20.6033
19 0.0000 0.861545 23.4438
20 0.0000 0.862494 23.4697
21 0.0000 0.954652 25.9774
22 0.0000 1.216826 33.1115
23 0.0000 1.216827 33.1115
24 0.0000 1.225626 33.3510
25 0.0000 1.264659 34.4131
26 0.0000 1.265441 34.4344
27 0.0000 1.267345 34.4862
28 0.0000 1.309802 35.6415
29 0.0000 1.699241 46.2387
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452821
1 C : -0.452464
2 H : 0.150908
3 H : 0.150799
4 H : 0.150799
5 H : 0.151002
6 H : 0.150888
7 H : 0.150888
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349277 s : 3.349277
pz : 1.080623 p : 3.103544
px : 0.941860
py : 1.081061
1 C s : 3.349506 s : 3.349506
pz : 1.080891 p : 3.102958
px : 0.941483
py : 1.080584
2 H s : 0.849092 s : 0.849092
3 H s : 0.849201 s : 0.849201
4 H s : 0.849201 s : 0.849201
5 H s : 0.848998 s : 0.848998
6 H s : 0.849112 s : 0.849112
7 H s : 0.849112 s : 0.849112
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314970
1 C : -0.314666
2 H : 0.104876
3 H : 0.104869
4 H : 0.104869
5 H : 0.105085
6 H : 0.104968
7 H : 0.104968
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983271 s : 2.983271
pz : 1.132395 p : 3.331699
px : 1.066509
py : 1.132794
1 C s : 2.983296 s : 2.983296
pz : 1.132522 p : 3.331370
px : 1.066436
py : 1.132412
2 H s : 0.895124 s : 0.895124
3 H s : 0.895131 s : 0.895131
4 H s : 0.895131 s : 0.895131
5 H s : 0.894915 s : 0.894915
6 H s : 0.895032 s : 0.895032
7 H s : 0.895032 s : 0.895032
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4528 6.0000 -0.4528 3.7647 3.7647 0.0000
1 C 6.4525 6.0000 -0.4525 3.7649 3.7649 0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
3 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
4 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
5 H 0.8490 1.0000 0.1510 0.9306 0.9306 0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9261 B( 0-C , 2-H ) : 0.9614 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.640 sec
Sum of individual times .... 0.572 sec ( 89.4%)
Fock matrix formation .... 0.568 sec ( 88.7%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197565648901
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00482 0.00187 0.00000
Nuclear contribution : -0.00528 -0.00207 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00047 -0.00020 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00051
Magnitude (Debye) : 0.00129
Timings for individual modules:
Sum of individual times ... 1.024 sec (= 0.017 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 35.0 %
SCF iterations ... 0.666 sec (= 0.011 min) 65.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 272 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.7 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.400950 1.007542 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.757685100248804 1.903978579278912 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.700 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.700 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3748088031 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.964e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19756179 -79.1975617905 0.000105 0.000105 0.000200 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19756194 Eh -2155.07522 eV
Components:
Nuclear Repulsion : 42.37480880 Eh 1153.07717 eV
Electronic Energy : -121.57237074 Eh -3308.15239 eV
One Electron Energy: -189.21226203 Eh -5148.72741 eV
Two Electron Energy: 67.63989128 Eh 1840.57501 eV
Virial components:
Potential Energy : -158.53844386 Eh -4314.05038 eV
Kinetic Energy : 79.34088192 Eh 2158.97516 eV
Virial Ratio : 1.99819362
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4970e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5955e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9222e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8425e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3089e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210795 -305.0612
1 2.0000 -11.210221 -305.0456
2 2.0000 -1.022540 -27.8247
3 2.0000 -0.848295 -23.0833
4 2.0000 -0.598361 -16.2822
5 2.0000 -0.597924 -16.2703
6 2.0000 -0.507796 -13.8178
7 2.0000 -0.485261 -13.2046
8 2.0000 -0.485044 -13.1987
9 0.0000 0.241719 6.5775
10 0.0000 0.300795 8.1851
11 0.0000 0.315769 8.5925
12 0.0000 0.316016 8.5992
13 0.0000 0.337272 9.1776
14 0.0000 0.337516 9.1843
15 0.0000 0.406699 11.0668
16 0.0000 0.738743 20.1022
17 0.0000 0.756237 20.5783
18 0.0000 0.757166 20.6035
19 0.0000 0.861534 23.4435
20 0.0000 0.862722 23.4759
21 0.0000 0.954650 25.9773
22 0.0000 1.216822 33.1114
23 0.0000 1.216827 33.1115
24 0.0000 1.225774 33.3550
25 0.0000 1.264463 34.4078
26 0.0000 1.265441 34.4344
27 0.0000 1.267349 34.4863
28 0.0000 1.309751 35.6401
29 0.0000 1.699215 46.2380
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452890
1 C : -0.452446
2 H : 0.150923
3 H : 0.150786
4 H : 0.150786
5 H : 0.151043
6 H : 0.150899
7 H : 0.150899
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349228 s : 3.349228
pz : 1.080590 p : 3.103662
px : 0.941941
py : 1.081132
1 C s : 3.349517 s : 3.349517
pz : 1.080927 p : 3.102929
px : 0.941460
py : 1.080542
2 H s : 0.849077 s : 0.849077
3 H s : 0.849214 s : 0.849214
4 H s : 0.849214 s : 0.849214
5 H s : 0.848957 s : 0.848957
6 H s : 0.849101 s : 0.849101
7 H s : 0.849101 s : 0.849101
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315015
1 C : -0.314632
2 H : 0.104863
3 H : 0.104853
4 H : 0.104853
5 H : 0.105124
6 H : 0.104977
7 H : 0.104977
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983254 s : 2.983254
pz : 1.132382 p : 3.331761
px : 1.066502
py : 1.132877
1 C s : 2.983285 s : 2.983285
pz : 1.132542 p : 3.331347
px : 1.066402
py : 1.132403
2 H s : 0.895137 s : 0.895137
3 H s : 0.895147 s : 0.895147
4 H s : 0.895147 s : 0.895147
5 H s : 0.894876 s : 0.894876
6 H s : 0.895023 s : 0.895023
7 H s : 0.895023 s : 0.895023
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4529 6.0000 -0.4529 3.7647 3.7647 -0.0000
1 C 6.4524 6.0000 -0.4524 3.7650 3.7650 0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
3 H 0.8492 1.0000 0.1508 0.9305 0.9305 -0.0000
4 H 0.8492 1.0000 0.1508 0.9305 0.9305 -0.0000
5 H 0.8490 1.0000 0.1510 0.9306 0.9306 0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9262 B( 0-C , 2-H ) : 0.9614 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9614 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.627 sec
Sum of individual times .... 0.579 sec ( 92.3%)
Fock matrix formation .... 0.575 sec ( 91.7%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197561940204
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00603 0.00235 -0.00000
Nuclear contribution : -0.00660 -0.00259 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00057 -0.00024 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00062
Magnitude (Debye) : 0.00157
Timings for individual modules:
Sum of individual times ... 1.014 sec (= 0.017 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 35.6 %
SCF iterations ... 0.653 sec (= 0.011 min) 64.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 264 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.8 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.402708 1.006841 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.761007014051174 1.902653270056555 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.800 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.800 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3738983941 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.968e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19755727 -79.1975572716 0.000105 0.000105 0.000200 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19755742 Eh -2155.07510 eV
Components:
Nuclear Repulsion : 42.37389839 Eh 1153.05240 eV
Electronic Energy : -121.57145582 Eh -3308.12749 eV
One Electron Energy: -189.21039792 Eh -5148.67668 eV
Two Electron Energy: 67.63894210 Eh 1840.54919 eV
Virial components:
Potential Energy : -158.53832483 Eh -4314.04714 eV
Kinetic Energy : 79.34076741 Eh 2158.97204 eV
Virial Ratio : 1.99819500
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4970e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5895e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9265e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8378e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3037e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210808 -305.0616
1 2.0000 -11.210228 -305.0458
2 2.0000 -1.022519 -27.8242
3 2.0000 -0.848351 -23.0848
4 2.0000 -0.598358 -16.2822
5 2.0000 -0.597834 -16.2679
6 2.0000 -0.507897 -13.8206
7 2.0000 -0.485262 -13.2046
8 2.0000 -0.484996 -13.1974
9 0.0000 0.241740 6.5781
10 0.0000 0.300747 8.1837
11 0.0000 0.315727 8.5914
12 0.0000 0.316022 8.5994
13 0.0000 0.337282 9.1779
14 0.0000 0.337575 9.1859
15 0.0000 0.406745 11.0681
16 0.0000 0.738794 20.1036
17 0.0000 0.756064 20.5735
18 0.0000 0.757174 20.6038
19 0.0000 0.861524 23.4433
20 0.0000 0.862949 23.4820
21 0.0000 0.954648 25.9773
22 0.0000 1.216815 33.1112
23 0.0000 1.216828 33.1116
24 0.0000 1.225923 33.3591
25 0.0000 1.264268 34.4025
26 0.0000 1.265442 34.4344
27 0.0000 1.267353 34.4864
28 0.0000 1.309701 35.6388
29 0.0000 1.699186 46.2372
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452961
1 C : -0.452428
2 H : 0.150939
3 H : 0.150772
4 H : 0.150772
5 H : 0.151085
6 H : 0.150910
7 H : 0.150910
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349179 s : 3.349179
pz : 1.080556 p : 3.103782
px : 0.942022
py : 1.081203
1 C s : 3.349528 s : 3.349528
pz : 1.080962 p : 3.102900
px : 0.941437
py : 1.080501
2 H s : 0.849061 s : 0.849061
3 H s : 0.849228 s : 0.849228
4 H s : 0.849228 s : 0.849228
5 H s : 0.848915 s : 0.848915
6 H s : 0.849090 s : 0.849090
7 H s : 0.849090 s : 0.849090
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315061
1 C : -0.314598
2 H : 0.104850
3 H : 0.104836
4 H : 0.104836
5 H : 0.105163
6 H : 0.104987
7 H : 0.104987
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983236 s : 2.983236
pz : 1.132369 p : 3.331825
px : 1.066495
py : 1.132961
1 C s : 2.983274 s : 2.983274
pz : 1.132561 p : 3.331324
px : 1.066369
py : 1.132395
2 H s : 0.895150 s : 0.895150
3 H s : 0.895164 s : 0.895164
4 H s : 0.895164 s : 0.895164
5 H s : 0.894837 s : 0.894837
6 H s : 0.895013 s : 0.895013
7 H s : 0.895013 s : 0.895013
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4530 6.0000 -0.4530 3.7648 3.7648 0.0000
1 C 6.4524 6.0000 -0.4524 3.7651 3.7651 -0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
3 H 0.8492 1.0000 0.1508 0.9305 0.9305 0.0000
4 H 0.8492 1.0000 0.1508 0.9305 0.9305 0.0000
5 H 0.8489 1.0000 0.1511 0.9306 0.9306 -0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9262 B( 0-C , 2-H ) : 0.9614 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9614 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.612 sec
Sum of individual times .... 0.569 sec ( 93.0%)
Fock matrix formation .... 0.565 sec ( 92.3%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.4%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197557421268
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00725 0.00283 0.00000
Nuclear contribution : -0.00792 -0.00312 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00067 -0.00029 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00073
Magnitude (Debye) : 0.00185
Timings for individual modules:
Sum of individual times ... 0.998 sec (= 0.017 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 36.2 %
SCF iterations ... 0.637 sec (= 0.011 min) 63.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 326 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.9 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.404464 1.006136 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.764326609694202 1.901322165022370 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.900 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.900 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3729910021 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.972e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19755194 -79.1975519428 0.000105 0.000105 0.000200 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19755209 Eh -2155.07495 eV
Components:
Nuclear Repulsion : 42.37299100 Eh 1153.02770 eV
Electronic Energy : -121.57054309 Eh -3308.10266 eV
One Electron Energy: -189.20853800 Eh -5148.62607 eV
Two Electron Energy: 67.63799490 Eh 1840.52341 eV
Virial components:
Potential Energy : -158.53820539 Eh -4314.04389 eV
Kinetic Energy : 79.34065329 Eh 2158.96894 eV
Virial Ratio : 1.99819637
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4969e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5835e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9308e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8329e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2982e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210821 -305.0619
1 2.0000 -11.210235 -305.0460
2 2.0000 -1.022498 -27.8236
3 2.0000 -0.848407 -23.0863
4 2.0000 -0.598356 -16.2821
5 2.0000 -0.597744 -16.2655
6 2.0000 -0.508000 -13.8234
7 2.0000 -0.485262 -13.2047
8 2.0000 -0.484947 -13.1961
9 0.0000 0.241762 6.5787
10 0.0000 0.300698 8.1824
11 0.0000 0.315686 8.5903
12 0.0000 0.316029 8.5996
13 0.0000 0.337293 9.1782
14 0.0000 0.337635 9.1875
15 0.0000 0.406791 11.0693
16 0.0000 0.738846 20.1050
17 0.0000 0.755892 20.5689
18 0.0000 0.757183 20.6040
19 0.0000 0.861513 23.4430
20 0.0000 0.863177 23.4882
21 0.0000 0.954646 25.9772
22 0.0000 1.216806 33.1110
23 0.0000 1.216828 33.1116
24 0.0000 1.226075 33.3632
25 0.0000 1.264072 34.3971
26 0.0000 1.265443 34.4344
27 0.0000 1.267357 34.4865
28 0.0000 1.309651 35.6374
29 0.0000 1.699155 46.2364
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453031
1 C : -0.452411
2 H : 0.150955
3 H : 0.150759
4 H : 0.150759
5 H : 0.151126
6 H : 0.150922
7 H : 0.150922
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349128 s : 3.349128
pz : 1.080523 p : 3.103903
px : 0.942105
py : 1.081275
1 C s : 3.349540 s : 3.349540
pz : 1.080998 p : 3.102871
px : 0.941414
py : 1.080460
2 H s : 0.849045 s : 0.849045
3 H s : 0.849241 s : 0.849241
4 H s : 0.849241 s : 0.849241
5 H s : 0.848874 s : 0.848874
6 H s : 0.849078 s : 0.849078
7 H s : 0.849078 s : 0.849078
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315108
1 C : -0.314564
2 H : 0.104838
3 H : 0.104820
4 H : 0.104820
5 H : 0.105203
6 H : 0.104996
7 H : 0.104996
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983219 s : 2.983219
pz : 1.132356 p : 3.331889
px : 1.066488
py : 1.133045
1 C s : 2.983263 s : 2.983263
pz : 1.132580 p : 3.331301
px : 1.066334
py : 1.132387
2 H s : 0.895162 s : 0.895162
3 H s : 0.895180 s : 0.895180
4 H s : 0.895180 s : 0.895180
5 H s : 0.894797 s : 0.894797
6 H s : 0.895004 s : 0.895004
7 H s : 0.895004 s : 0.895004
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4530 6.0000 -0.4530 3.7648 3.7648 -0.0000
1 C 6.4524 6.0000 -0.4524 3.7651 3.7651 0.0000
2 H 0.8490 1.0000 0.1510 0.9306 0.9306 0.0000
3 H 0.8492 1.0000 0.1508 0.9305 0.9305 -0.0000
4 H 0.8492 1.0000 0.1508 0.9305 0.9305 -0.0000
5 H 0.8489 1.0000 0.1511 0.9306 0.9306 0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9262 B( 0-C , 2-H ) : 0.9614 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9614 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.624 sec
Sum of individual times .... 0.587 sec ( 94.0%)
Fock matrix formation .... 0.583 sec ( 93.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197552092515
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00847 0.00331 0.00000
Nuclear contribution : -0.00924 -0.00365 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00077 -0.00034 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00084
Magnitude (Debye) : 0.00213
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.356 sec (= 0.006 min) 35.4 %
SCF iterations ... 0.650 sec (= 0.011 min) 64.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 258 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.0 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.406220 1.005429 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.767643877065823 1.899985268231134 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.000 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.000 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3720866223 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.976e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19754580 -79.1975458047 0.000105 0.000105 0.000200 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19754595 Eh -2155.07479 eV
Components:
Nuclear Repulsion : 42.37208662 Eh 1153.00309 eV
Electronic Energy : -121.56963258 Eh -3308.07788 eV
One Electron Energy: -189.20668226 Eh -5148.57557 eV
Two Electron Energy: 67.63704968 Eh 1840.49769 eV
Virial components:
Potential Energy : -158.53808554 Eh -4314.04063 eV
Kinetic Energy : 79.34053958 Eh 2158.96584 eV
Virial Ratio : 1.99819772
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4969e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5775e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9352e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8279e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2927e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210835 -305.0623
1 2.0000 -11.210241 -305.0462
2 2.0000 -1.022478 -27.8230
3 2.0000 -0.848464 -23.0879
4 2.0000 -0.598354 -16.2820
5 2.0000 -0.597655 -16.2630
6 2.0000 -0.508104 -13.8262
7 2.0000 -0.485263 -13.2047
8 2.0000 -0.484895 -13.1947
9 0.0000 0.241784 6.5793
10 0.0000 0.300649 8.1811
11 0.0000 0.315645 8.5891
12 0.0000 0.316036 8.5998
13 0.0000 0.337304 9.1785
14 0.0000 0.337694 9.1891
15 0.0000 0.406836 11.0706
16 0.0000 0.738897 20.1064
17 0.0000 0.755721 20.5642
18 0.0000 0.757191 20.6042
19 0.0000 0.861503 23.4427
20 0.0000 0.863404 23.4944
21 0.0000 0.954643 25.9772
22 0.0000 1.216795 33.1107
23 0.0000 1.216829 33.1116
24 0.0000 1.226229 33.3674
25 0.0000 1.263877 34.3918
26 0.0000 1.265443 34.4345
27 0.0000 1.267362 34.4867
28 0.0000 1.309601 35.6361
29 0.0000 1.699121 46.2354
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453102
1 C : -0.452393
2 H : 0.150971
3 H : 0.150745
4 H : 0.150745
5 H : 0.151168
6 H : 0.150933
7 H : 0.150933
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349078 s : 3.349078
pz : 1.080489 p : 3.104024
px : 0.942188
py : 1.081348
1 C s : 3.349551 s : 3.349551
pz : 1.081033 p : 3.102842
px : 0.941390
py : 1.080419
2 H s : 0.849029 s : 0.849029
3 H s : 0.849255 s : 0.849255
4 H s : 0.849255 s : 0.849255
5 H s : 0.848832 s : 0.848832
6 H s : 0.849067 s : 0.849067
7 H s : 0.849067 s : 0.849067
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315156
1 C : -0.314530
2 H : 0.104826
3 H : 0.104803
4 H : 0.104803
5 H : 0.105242
6 H : 0.105005
7 H : 0.105005
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983201 s : 2.983201
pz : 1.132343 p : 3.331955
px : 1.066482
py : 1.133130
1 C s : 2.983252 s : 2.983252
pz : 1.132599 p : 3.331278
px : 1.066300
py : 1.132379
2 H s : 0.895174 s : 0.895174
3 H s : 0.895197 s : 0.895197
4 H s : 0.895197 s : 0.895197
5 H s : 0.894758 s : 0.894758
6 H s : 0.894995 s : 0.894995
7 H s : 0.894995 s : 0.894995
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4531 6.0000 -0.4531 3.7648 3.7648 -0.0000
1 C 6.4524 6.0000 -0.4524 3.7652 3.7652 -0.0000
2 H 0.8490 1.0000 0.1510 0.9306 0.9306 -0.0000
3 H 0.8493 1.0000 0.1507 0.9305 0.9305 -0.0000
4 H 0.8493 1.0000 0.1507 0.9305 0.9305 -0.0000
5 H 0.8488 1.0000 0.1512 0.9306 0.9306 -0.0000
6 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
7 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9263 B( 0-C , 2-H ) : 0.9613 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9614 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.621 sec
Sum of individual times .... 0.583 sec ( 93.8%)
Fock matrix formation .... 0.579 sec ( 93.2%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197545954366
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00968 0.00379 0.00000
Nuclear contribution : -0.01055 -0.00418 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00087 -0.00039 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00095
Magnitude (Debye) : 0.00241
Timings for individual modules:
Sum of individual times ... 1.007 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 35.7 %
SCF iterations ... 0.647 sec (= 0.011 min) 64.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 253 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.1 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.407974 1.004718 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.770958806061067 1.898642583755268 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.100 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.100 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3711852497 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.981e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19753886 -79.1975388575 0.000105 0.000105 0.000200 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19753901 Eh -2155.07460 eV
Components:
Nuclear Repulsion : 42.37118525 Eh 1152.97857 eV
Electronic Energy : -121.56872426 Eh -3308.05317 eV
One Electron Energy: -189.20483070 Eh -5148.52519 eV
Two Electron Energy: 67.63610644 Eh 1840.47202 eV
Virial components:
Potential Energy : -158.53796528 Eh -4314.03736 eV
Kinetic Energy : 79.34042628 Eh 2158.96276 eV
Virial Ratio : 1.99819906
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4969e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5715e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9396e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8228e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2870e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210849 -305.0627
1 2.0000 -11.210247 -305.0463
2 2.0000 -1.022457 -27.8225
3 2.0000 -0.848520 -23.0894
4 2.0000 -0.598352 -16.2820
5 2.0000 -0.597566 -16.2606
6 2.0000 -0.508209 -13.8291
7 2.0000 -0.485263 -13.2047
8 2.0000 -0.484843 -13.1932
9 0.0000 0.241805 6.5799
10 0.0000 0.300599 8.1797
11 0.0000 0.315604 8.5880
12 0.0000 0.316042 8.6000
13 0.0000 0.337314 9.1788
14 0.0000 0.337753 9.1907
15 0.0000 0.406882 11.0718
16 0.0000 0.738948 20.1078
17 0.0000 0.755552 20.5596
18 0.0000 0.757200 20.6045
19 0.0000 0.861492 23.4424
20 0.0000 0.863631 23.5006
21 0.0000 0.954641 25.9771
22 0.0000 1.216782 33.1103
23 0.0000 1.216830 33.1116
24 0.0000 1.226384 33.3716
25 0.0000 1.263681 34.3865
26 0.0000 1.265444 34.4345
27 0.0000 1.267367 34.4868
28 0.0000 1.309552 35.6347
29 0.0000 1.699085 46.2344
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453173
1 C : -0.452376
2 H : 0.150988
3 H : 0.150732
4 H : 0.150732
5 H : 0.151209
6 H : 0.150944
7 H : 0.150944
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349026 s : 3.349026
pz : 1.080455 p : 3.104147
px : 0.942271
py : 1.081421
1 C s : 3.349563 s : 3.349563
pz : 1.081068 p : 3.102813
px : 0.941366
py : 1.080379
2 H s : 0.849012 s : 0.849012
3 H s : 0.849268 s : 0.849268
4 H s : 0.849268 s : 0.849268
5 H s : 0.848791 s : 0.848791
6 H s : 0.849056 s : 0.849056
7 H s : 0.849056 s : 0.849056
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315205
1 C : -0.314495
2 H : 0.104815
3 H : 0.104787
4 H : 0.104787
5 H : 0.105282
6 H : 0.105015
7 H : 0.105015
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983184 s : 2.983184
pz : 1.132330 p : 3.332021
px : 1.066476
py : 1.133215
1 C s : 2.983241 s : 2.983241
pz : 1.132618 p : 3.331255
px : 1.066265
py : 1.132371
2 H s : 0.895185 s : 0.895185
3 H s : 0.895213 s : 0.895213
4 H s : 0.895213 s : 0.895213
5 H s : 0.894718 s : 0.894718
6 H s : 0.894985 s : 0.894985
7 H s : 0.894985 s : 0.894985
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4532 6.0000 -0.4532 3.7648 3.7648 0.0000
1 C 6.4524 6.0000 -0.4524 3.7653 3.7653 0.0000
2 H 0.8490 1.0000 0.1510 0.9306 0.9306 -0.0000
3 H 0.8493 1.0000 0.1507 0.9304 0.9304 -0.0000
4 H 0.8493 1.0000 0.1507 0.9304 0.9304 -0.0000
5 H 0.8488 1.0000 0.1512 0.9306 0.9306 0.0000
6 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
7 H 0.8491 1.0000 0.1509 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9263 B( 0-C , 2-H ) : 0.9613 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9614 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.617 sec
Sum of individual times .... 0.578 sec ( 93.7%)
Fock matrix formation .... 0.574 sec ( 93.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197539007239
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01090 0.00428 0.00000
Nuclear contribution : -0.01187 -0.00471 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00096 -0.00043 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00106
Magnitude (Debye) : 0.00269
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 35.9 %
SCF iterations ... 0.644 sec (= 0.011 min) 64.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 250 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.2 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.409727 1.004005 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.774271386582084 1.897294115684820 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3702868795 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.985e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19753110 -79.1975311019 0.000105 0.000105 0.000199 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19753125 Eh -2155.07439 eV
Components:
Nuclear Repulsion : 42.37028688 Eh 1152.95412 eV
Electronic Energy : -121.56781813 Eh -3308.02851 eV
One Electron Energy: -189.20298331 Eh -5148.47492 eV
Two Electron Energy: 67.63516518 Eh 1840.44641 eV
Virial components:
Potential Energy : -158.53784462 Eh -4314.03407 eV
Kinetic Energy : 79.34031337 Eh 2158.95969 eV
Virial Ratio : 1.99820038
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4969e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5655e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9440e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8176e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2812e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210864 -305.0631
1 2.0000 -11.210252 -305.0465
2 2.0000 -1.022437 -27.8219
3 2.0000 -0.848577 -23.0910
4 2.0000 -0.598350 -16.2819
5 2.0000 -0.597477 -16.2582
6 2.0000 -0.508314 -13.8319
7 2.0000 -0.485264 -13.2047
8 2.0000 -0.484788 -13.1918
9 0.0000 0.241827 6.5804
10 0.0000 0.300549 8.1784
11 0.0000 0.315564 8.5869
12 0.0000 0.316049 8.6001
13 0.0000 0.337325 9.1791
14 0.0000 0.337812 9.1923
15 0.0000 0.406927 11.0731
16 0.0000 0.738998 20.1092
17 0.0000 0.755385 20.5551
18 0.0000 0.757208 20.6047
19 0.0000 0.861482 23.4421
20 0.0000 0.863859 23.5068
21 0.0000 0.954639 25.9771
22 0.0000 1.216767 33.1099
23 0.0000 1.216831 33.1117
24 0.0000 1.226542 33.3759
25 0.0000 1.263486 34.3812
26 0.0000 1.265444 34.4345
27 0.0000 1.267373 34.4870
28 0.0000 1.309502 35.6334
29 0.0000 1.699046 46.2334
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453245
1 C : -0.452359
2 H : 0.151006
3 H : 0.150719
4 H : 0.150719
5 H : 0.151251
6 H : 0.150955
7 H : 0.150955
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348974 s : 3.348974
pz : 1.080421 p : 3.104271
px : 0.942356
py : 1.081494
1 C s : 3.349575 s : 3.349575
pz : 1.081104 p : 3.102784
px : 0.941341
py : 1.080339
2 H s : 0.848994 s : 0.848994
3 H s : 0.849281 s : 0.849281
4 H s : 0.849281 s : 0.849281
5 H s : 0.848749 s : 0.848749
6 H s : 0.849045 s : 0.849045
7 H s : 0.849045 s : 0.849045
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315254
1 C : -0.314461
2 H : 0.104804
3 H : 0.104770
4 H : 0.104770
5 H : 0.105321
6 H : 0.105024
7 H : 0.105024
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983166 s : 2.983166
pz : 1.132316 p : 3.332088
px : 1.066470
py : 1.133301
1 C s : 2.983230 s : 2.983230
pz : 1.132638 p : 3.331231
px : 1.066230
py : 1.132363
2 H s : 0.895196 s : 0.895196
3 H s : 0.895230 s : 0.895230
4 H s : 0.895230 s : 0.895230
5 H s : 0.894679 s : 0.894679
6 H s : 0.894976 s : 0.894976
7 H s : 0.894976 s : 0.894976
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4532 6.0000 -0.4532 3.7648 3.7648 0.0000
1 C 6.4524 6.0000 -0.4524 3.7653 3.7653 -0.0000
2 H 0.8490 1.0000 0.1510 0.9306 0.9306 0.0000
3 H 0.8493 1.0000 0.1507 0.9304 0.9304 -0.0000
4 H 0.8493 1.0000 0.1507 0.9304 0.9304 0.0000
5 H 0.8487 1.0000 0.1513 0.9306 0.9306 0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9263 B( 0-C , 2-H ) : 0.9613 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9614 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.634 sec
Sum of individual times .... 0.590 sec ( 93.1%)
Fock matrix formation .... 0.586 sec ( 92.5%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197531251548
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01212 0.00476 0.00000
Nuclear contribution : -0.01318 -0.00524 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00106 -0.00048 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00117
Magnitude (Debye) : 0.00297
Timings for individual modules:
Sum of individual times ... 1.022 sec (= 0.017 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 35.5 %
SCF iterations ... 0.659 sec (= 0.011 min) 64.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 267 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.3 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.411478 1.003288 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.777581608538180 1.895939868127458 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.300 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.300 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3693915069 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.989e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19752254 -79.1975225380 0.000105 0.000105 0.000199 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19752269 Eh -2155.07415 eV
Components:
Nuclear Repulsion : 42.36939151 Eh 1152.92976 eV
Electronic Energy : -121.56691419 Eh -3308.00391 eV
One Electron Energy: -189.20114008 Eh -5148.42476 eV
Two Electron Energy: 67.63422588 Eh 1840.42085 eV
Virial components:
Potential Energy : -158.53772355 Eh -4314.03078 eV
Kinetic Energy : 79.34020086 Eh 2158.95662 eV
Virial Ratio : 1.99820169
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4969e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5596e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9485e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8122e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2752e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210880 -305.0635
1 2.0000 -11.210257 -305.0466
2 2.0000 -1.022417 -27.8214
3 2.0000 -0.848634 -23.0925
4 2.0000 -0.598348 -16.2819
5 2.0000 -0.597388 -16.2558
6 2.0000 -0.508421 -13.8348
7 2.0000 -0.485265 -13.2047
8 2.0000 -0.484733 -13.1902
9 0.0000 0.241848 6.5810
10 0.0000 0.300498 8.1770
11 0.0000 0.315524 8.5858
12 0.0000 0.316056 8.6003
13 0.0000 0.337335 9.1794
14 0.0000 0.337871 9.1939
15 0.0000 0.406972 11.0743
16 0.0000 0.739048 20.1105
17 0.0000 0.755219 20.5505
18 0.0000 0.757217 20.6049
19 0.0000 0.861472 23.4418
20 0.0000 0.864087 23.5130
21 0.0000 0.954637 25.9770
22 0.0000 1.216750 33.1095
23 0.0000 1.216832 33.1117
24 0.0000 1.226701 33.3802
25 0.0000 1.263291 34.3759
26 0.0000 1.265444 34.4345
27 0.0000 1.267378 34.4871
28 0.0000 1.309452 35.6320
29 0.0000 1.699004 46.2323
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453318
1 C : -0.452343
2 H : 0.151023
3 H : 0.150705
4 H : 0.150705
5 H : 0.151293
6 H : 0.150967
7 H : 0.150967
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348922 s : 3.348922
pz : 1.080387 p : 3.104396
px : 0.942441
py : 1.081568
1 C s : 3.349587 s : 3.349587
pz : 1.081139 p : 3.102756
px : 0.941317
py : 1.080299
2 H s : 0.848977 s : 0.848977
3 H s : 0.849295 s : 0.849295
4 H s : 0.849295 s : 0.849295
5 H s : 0.848707 s : 0.848707
6 H s : 0.849033 s : 0.849033
7 H s : 0.849033 s : 0.849033
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315304
1 C : -0.314426
2 H : 0.104794
3 H : 0.104754
4 H : 0.104754
5 H : 0.105360
6 H : 0.105034
7 H : 0.105034
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983148 s : 2.983148
pz : 1.132303 p : 3.332155
px : 1.066465
py : 1.133387
1 C s : 2.983219 s : 2.983219
pz : 1.132657 p : 3.331207
px : 1.066195
py : 1.132355
2 H s : 0.895206 s : 0.895206
3 H s : 0.895246 s : 0.895246
4 H s : 0.895246 s : 0.895246
5 H s : 0.894640 s : 0.894640
6 H s : 0.894966 s : 0.894966
7 H s : 0.894966 s : 0.894966
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4533 6.0000 -0.4533 3.7648 3.7648 0.0000
1 C 6.4523 6.0000 -0.4523 3.7654 3.7654 0.0000
2 H 0.8490 1.0000 0.1510 0.9305 0.9305 -0.0000
3 H 0.8493 1.0000 0.1507 0.9304 0.9304 0.0000
4 H 0.8493 1.0000 0.1507 0.9304 0.9304 -0.0000
5 H 0.8487 1.0000 0.1513 0.9305 0.9305 -0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9264 B( 0-C , 2-H ) : 0.9613 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9613 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.637 sec
Sum of individual times .... 0.598 sec ( 93.8%)
Fock matrix formation .... 0.593 sec ( 93.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.4%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197522687713
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01333 0.00525 -0.00000
Nuclear contribution : -0.01449 -0.00578 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00116 -0.00053 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00128
Magnitude (Debye) : 0.00324
Timings for individual modules:
Sum of individual times ... 1.039 sec (= 0.017 min)
GTO integral calculation ... 0.376 sec (= 0.006 min) 36.2 %
SCF iterations ... 0.663 sec (= 0.011 min) 63.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 286 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.4 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.413229 1.002568 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.780889461845845 1.894579845208455 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.400 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.400 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3684991269 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.994e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19751317 -79.1975131664 0.000105 0.000105 0.000199 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19751332 Eh -2155.07390 eV
Components:
Nuclear Repulsion : 42.36849913 Eh 1152.90547 eV
Electronic Energy : -121.56601244 Eh -3307.97937 eV
One Electron Energy: -189.19930101 Eh -5148.37472 eV
Two Electron Energy: 67.63328857 Eh 1840.39535 eV
Virial components:
Potential Energy : -158.53760206 Eh -4314.02747 eV
Kinetic Energy : 79.34008875 Eh 2158.95357 eV
Virial Ratio : 1.99820298
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4969e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5536e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9530e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8068e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2692e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210896 -305.0640
1 2.0000 -11.210262 -305.0467
2 2.0000 -1.022397 -27.8208
3 2.0000 -0.848690 -23.0940
4 2.0000 -0.598346 -16.2818
5 2.0000 -0.597300 -16.2534
6 2.0000 -0.508529 -13.8378
7 2.0000 -0.485265 -13.2047
8 2.0000 -0.484676 -13.1887
9 0.0000 0.241869 6.5816
10 0.0000 0.300447 8.1756
11 0.0000 0.315484 8.5847
12 0.0000 0.316062 8.6005
13 0.0000 0.337346 9.1797
14 0.0000 0.337930 9.1955
15 0.0000 0.407018 11.0755
16 0.0000 0.739098 20.1119
17 0.0000 0.755054 20.5461
18 0.0000 0.757225 20.6051
19 0.0000 0.861461 23.4416
20 0.0000 0.864314 23.5192
21 0.0000 0.954635 25.9769
22 0.0000 1.216732 33.1090
23 0.0000 1.216832 33.1117
24 0.0000 1.226862 33.3846
25 0.0000 1.263096 34.3706
26 0.0000 1.265445 34.4345
27 0.0000 1.267385 34.4873
28 0.0000 1.309402 35.6306
29 0.0000 1.698961 46.2311
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453391
1 C : -0.452326
2 H : 0.151041
3 H : 0.150692
4 H : 0.150692
5 H : 0.151335
6 H : 0.150978
7 H : 0.150978
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348869 s : 3.348869
pz : 1.080353 p : 3.104522
px : 0.942527
py : 1.081642
1 C s : 3.349599 s : 3.349599
pz : 1.081175 p : 3.102727
px : 0.941292
py : 1.080260
2 H s : 0.848959 s : 0.848959
3 H s : 0.849308 s : 0.849308
4 H s : 0.849308 s : 0.849308
5 H s : 0.848665 s : 0.848665
6 H s : 0.849022 s : 0.849022
7 H s : 0.849022 s : 0.849022
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315354
1 C : -0.314392
2 H : 0.104784
3 H : 0.104738
4 H : 0.104738
5 H : 0.105400
6 H : 0.105043
7 H : 0.105043
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983130 s : 2.983130
pz : 1.132290 p : 3.332224
px : 1.066460
py : 1.133474
1 C s : 2.983208 s : 2.983208
pz : 1.132676 p : 3.331184
px : 1.066160
py : 1.132348
2 H s : 0.895216 s : 0.895216
3 H s : 0.895262 s : 0.895262
4 H s : 0.895262 s : 0.895262
5 H s : 0.894600 s : 0.894600
6 H s : 0.894957 s : 0.894957
7 H s : 0.894957 s : 0.894957
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4534 6.0000 -0.4534 3.7648 3.7648 0.0000
1 C 6.4523 6.0000 -0.4523 3.7654 3.7654 -0.0000
2 H 0.8490 1.0000 0.1510 0.9305 0.9305 0.0000
3 H 0.8493 1.0000 0.1507 0.9304 0.9304 -0.0000
4 H 0.8493 1.0000 0.1507 0.9304 0.9304 -0.0000
5 H 0.8487 1.0000 0.1513 0.9305 0.9305 0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9264 B( 0-C , 2-H ) : 0.9612 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9613 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.627 sec
Sum of individual times .... 0.586 sec ( 93.5%)
Fock matrix formation .... 0.582 sec ( 92.8%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197513316140
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01455 0.00574 0.00000
Nuclear contribution : -0.01580 -0.00632 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00126 -0.00058 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00138
Magnitude (Debye) : 0.00352
Timings for individual modules:
Sum of individual times ... 1.014 sec (= 0.017 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 35.8 %
SCF iterations ... 0.651 sec (= 0.011 min) 64.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 259 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.5 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.414978 1.001846 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.784194936428783 1.893214051070676 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.500 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.500 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3676097347 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.998e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19750299 -79.1975029876 0.000105 0.000105 0.000199 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19750314 Eh -2155.07362 eV
Components:
Nuclear Repulsion : 42.36760973 Eh 1152.88127 eV
Electronic Energy : -121.56511287 Eh -3307.95489 eV
One Electron Energy: -189.19746610 Eh -5148.32479 eV
Two Electron Energy: 67.63235323 Eh 1840.36989 eV
Virial components:
Potential Energy : -158.53748017 Eh -4314.02416 eV
Kinetic Energy : 79.33997703 Eh 2158.95053 eV
Virial Ratio : 1.99820426
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4970e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5477e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9576e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.8012e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2630e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210912 -305.0644
1 2.0000 -11.210266 -305.0468
2 2.0000 -1.022377 -27.8203
3 2.0000 -0.848747 -23.0956
4 2.0000 -0.598344 -16.2818
5 2.0000 -0.597212 -16.2510
6 2.0000 -0.508637 -13.8407
7 2.0000 -0.485266 -13.2048
8 2.0000 -0.484617 -13.1871
9 0.0000 0.241890 6.5822
10 0.0000 0.300396 8.1742
11 0.0000 0.315444 8.5837
12 0.0000 0.316068 8.6007
13 0.0000 0.337357 9.1799
14 0.0000 0.337988 9.1971
15 0.0000 0.407063 11.0767
16 0.0000 0.739147 20.1132
17 0.0000 0.754891 20.5416
18 0.0000 0.757233 20.6054
19 0.0000 0.861451 23.4413
20 0.0000 0.864542 23.5254
21 0.0000 0.954633 25.9769
22 0.0000 1.216711 33.1084
23 0.0000 1.216833 33.1117
24 0.0000 1.227024 33.3890
25 0.0000 1.262902 34.3653
26 0.0000 1.265445 34.4345
27 0.0000 1.267391 34.4875
28 0.0000 1.309352 35.6293
29 0.0000 1.698915 46.2298
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453464
1 C : -0.452310
2 H : 0.151060
3 H : 0.150679
4 H : 0.150679
5 H : 0.151377
6 H : 0.150989
7 H : 0.150989
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348815 s : 3.348815
pz : 1.080319 p : 3.104649
px : 0.942613
py : 1.081717
1 C s : 3.349612 s : 3.349612
pz : 1.081210 p : 3.102698
px : 0.941267
py : 1.080221
2 H s : 0.848940 s : 0.848940
3 H s : 0.849321 s : 0.849321
4 H s : 0.849321 s : 0.849321
5 H s : 0.848623 s : 0.848623
6 H s : 0.849011 s : 0.849011
7 H s : 0.849011 s : 0.849011
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315406
1 C : -0.314357
2 H : 0.104775
3 H : 0.104722
4 H : 0.104722
5 H : 0.105439
6 H : 0.105052
7 H : 0.105052
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983112 s : 2.983112
pz : 1.132276 p : 3.332293
px : 1.066456
py : 1.133561
1 C s : 2.983197 s : 2.983197
pz : 1.132695 p : 3.331160
px : 1.066124
py : 1.132341
2 H s : 0.895225 s : 0.895225
3 H s : 0.895278 s : 0.895278
4 H s : 0.895278 s : 0.895278
5 H s : 0.894561 s : 0.894561
6 H s : 0.894948 s : 0.894948
7 H s : 0.894948 s : 0.894948
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4535 6.0000 -0.4535 3.7648 3.7648 -0.0000
1 C 6.4523 6.0000 -0.4523 3.7655 3.7655 -0.0000
2 H 0.8489 1.0000 0.1511 0.9305 0.9305 0.0000
3 H 0.8493 1.0000 0.1507 0.9304 0.9304 0.0000
4 H 0.8493 1.0000 0.1507 0.9304 0.9304 0.0000
5 H 0.8486 1.0000 0.1514 0.9305 0.9305 -0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9265 B( 0-C , 2-H ) : 0.9612 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9613 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.619 sec
Sum of individual times .... 0.577 sec ( 93.3%)
Fock matrix formation .... 0.573 sec ( 92.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.1%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197503137254
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01576 0.00623 -0.00000
Nuclear contribution : -0.01712 -0.00686 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00135 -0.00063 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00149
Magnitude (Debye) : 0.00379
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 35.9 %
SCF iterations ... 0.645 sec (= 0.011 min) 64.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 268 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.6 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.416726 1.001120 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.787498022217947 1.891842489874569 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.600 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.600 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3667233256 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.000e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19749200 -79.1974920018 0.000105 0.000105 0.000199 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19749215 Eh -2155.07332 eV
Components:
Nuclear Repulsion : 42.36672333 Eh 1152.85715 eV
Electronic Energy : -121.56421548 Eh -3307.93048 eV
One Electron Energy: -189.19563533 Eh -5148.27497 eV
Two Electron Energy: 67.63141985 Eh 1840.34450 eV
Virial components:
Potential Energy : -158.53735786 Eh -4314.02083 eV
Kinetic Energy : 79.33986571 Eh 2158.94750 eV
Virial Ratio : 1.99820552
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4970e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5417e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9621e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7956e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2567e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210929 -305.0649
1 2.0000 -11.210270 -305.0469
2 2.0000 -1.022358 -27.8198
3 2.0000 -0.848804 -23.0971
4 2.0000 -0.598342 -16.2817
5 2.0000 -0.597124 -16.2486
6 2.0000 -0.508746 -13.8437
7 2.0000 -0.485267 -13.2048
8 2.0000 -0.484557 -13.1855
9 0.0000 0.241911 6.5827
10 0.0000 0.300344 8.1728
11 0.0000 0.315404 8.5826
12 0.0000 0.316075 8.6008
13 0.0000 0.337367 9.1802
14 0.0000 0.338047 9.1987
15 0.0000 0.407107 11.0780
16 0.0000 0.739195 20.1145
17 0.0000 0.754729 20.5372
18 0.0000 0.757242 20.6056
19 0.0000 0.861441 23.4410
20 0.0000 0.864769 23.5316
21 0.0000 0.954632 25.9768
22 0.0000 1.216689 33.1078
23 0.0000 1.216833 33.1117
24 0.0000 1.227189 33.3935
25 0.0000 1.262707 34.3600
26 0.0000 1.265445 34.4345
27 0.0000 1.267398 34.4877
28 0.0000 1.309302 35.6279
29 0.0000 1.698866 46.2285
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453538
1 C : -0.452294
2 H : 0.151079
3 H : 0.150666
4 H : 0.150666
5 H : 0.151419
6 H : 0.151001
7 H : 0.151001
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348761 s : 3.348761
pz : 1.080285 p : 3.104777
px : 0.942701
py : 1.081792
1 C s : 3.349624 s : 3.349624
pz : 1.081246 p : 3.102670
px : 0.941241
py : 1.080182
2 H s : 0.848921 s : 0.848921
3 H s : 0.849334 s : 0.849334
4 H s : 0.849334 s : 0.849334
5 H s : 0.848581 s : 0.848581
6 H s : 0.848999 s : 0.848999
7 H s : 0.848999 s : 0.848999
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315458
1 C : -0.314322
2 H : 0.104766
3 H : 0.104705
4 H : 0.104705
5 H : 0.105478
6 H : 0.105062
7 H : 0.105062
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983094 s : 2.983094
pz : 1.132263 p : 3.332364
px : 1.066452
py : 1.133649
1 C s : 2.983186 s : 2.983186
pz : 1.132715 p : 3.331136
px : 1.066088
py : 1.132333
2 H s : 0.895234 s : 0.895234
3 H s : 0.895295 s : 0.895295
4 H s : 0.895295 s : 0.895295
5 H s : 0.894522 s : 0.894522
6 H s : 0.894938 s : 0.894938
7 H s : 0.894938 s : 0.894938
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4535 6.0000 -0.4535 3.7649 3.7649 -0.0000
1 C 6.4523 6.0000 -0.4523 3.7656 3.7656 0.0000
2 H 0.8489 1.0000 0.1511 0.9305 0.9305 -0.0000
3 H 0.8493 1.0000 0.1507 0.9303 0.9303 -0.0000
4 H 0.8493 1.0000 0.1507 0.9303 0.9303 -0.0000
5 H 0.8486 1.0000 0.1514 0.9305 0.9305 -0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9265 B( 0-C , 2-H ) : 0.9612 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9613 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.653 sec
Sum of individual times .... 0.606 sec ( 92.8%)
Fock matrix formation .... 0.598 sec ( 91.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.005 sec ( 0.8%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197492151455
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01698 0.00673 -0.00000
Nuclear contribution : -0.01843 -0.00741 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00145 -0.00068 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00160
Magnitude (Debye) : 0.00406
Timings for individual modules:
Sum of individual times ... 1.040 sec (= 0.017 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 34.8 %
SCF iterations ... 0.678 sec (= 0.011 min) 65.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 290 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.7 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.418473 1.000391 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.790798709151563 1.890465165798145 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.700 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.700 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3658398946 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.001e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19748021 -79.1974802095 0.000105 0.000105 0.000199 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19748036 Eh -2155.07300 eV
Components:
Nuclear Repulsion : 42.36583989 Eh 1152.83311 eV
Electronic Energy : -121.56332025 Eh -3307.90611 eV
One Electron Energy: -189.19380870 Eh -5148.22527 eV
Two Electron Energy: 67.63048845 Eh 1840.31915 eV
Virial components:
Potential Energy : -158.53723514 Eh -4314.01749 eV
Kinetic Energy : 79.33975478 Eh 2158.94449 eV
Virial Ratio : 1.99820677
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4970e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5358e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9668e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7898e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2503e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210947 -305.0654
1 2.0000 -11.210273 -305.0470
2 2.0000 -1.022338 -27.8192
3 2.0000 -0.848861 -23.0987
4 2.0000 -0.598340 -16.2817
5 2.0000 -0.597036 -16.2462
6 2.0000 -0.508856 -13.8467
7 2.0000 -0.485268 -13.2048
8 2.0000 -0.484496 -13.1838
9 0.0000 0.241932 6.5833
10 0.0000 0.300292 8.1714
11 0.0000 0.315365 8.5815
12 0.0000 0.316081 8.6010
13 0.0000 0.337378 9.1805
14 0.0000 0.338105 9.2003
15 0.0000 0.407152 11.0792
16 0.0000 0.739243 20.1158
17 0.0000 0.754569 20.5329
18 0.0000 0.757250 20.6058
19 0.0000 0.861430 23.4407
20 0.0000 0.864997 23.5378
21 0.0000 0.954630 25.9768
22 0.0000 1.216665 33.1071
23 0.0000 1.216834 33.1117
24 0.0000 1.227354 33.3980
25 0.0000 1.262513 34.3547
26 0.0000 1.265446 34.4345
27 0.0000 1.267406 34.4879
28 0.0000 1.309253 35.6266
29 0.0000 1.698815 46.2271
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453612
1 C : -0.452278
2 H : 0.151098
3 H : 0.150653
4 H : 0.150653
5 H : 0.151461
6 H : 0.151013
7 H : 0.151013
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348706 s : 3.348706
pz : 1.080250 p : 3.104906
px : 0.942789
py : 1.081867
1 C s : 3.349637 s : 3.349637
pz : 1.081281 p : 3.102641
px : 0.941216
py : 1.080144
2 H s : 0.848902 s : 0.848902
3 H s : 0.849347 s : 0.849347
4 H s : 0.849347 s : 0.849347
5 H s : 0.848539 s : 0.848539
6 H s : 0.848987 s : 0.848987
7 H s : 0.848987 s : 0.848987
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315510
1 C : -0.314287
2 H : 0.104758
3 H : 0.104689
4 H : 0.104689
5 H : 0.105517
6 H : 0.105071
7 H : 0.105071
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983076 s : 2.983076
pz : 1.132249 p : 3.332435
px : 1.066448
py : 1.133737
1 C s : 2.983175 s : 2.983175
pz : 1.132734 p : 3.331112
px : 1.066051
py : 1.132326
2 H s : 0.895242 s : 0.895242
3 H s : 0.895311 s : 0.895311
4 H s : 0.895311 s : 0.895311
5 H s : 0.894483 s : 0.894483
6 H s : 0.894929 s : 0.894929
7 H s : 0.894929 s : 0.894929
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4536 6.0000 -0.4536 3.7649 3.7649 -0.0000
1 C 6.4523 6.0000 -0.4523 3.7656 3.7656 -0.0000
2 H 0.8489 1.0000 0.1511 0.9305 0.9305 0.0000
3 H 0.8493 1.0000 0.1507 0.9303 0.9303 0.0000
4 H 0.8493 1.0000 0.1507 0.9303 0.9303 0.0000
5 H 0.8485 1.0000 0.1515 0.9305 0.9305 0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9265 B( 0-C , 2-H ) : 0.9612 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9613 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.638 sec
Sum of individual times .... 0.595 sec ( 93.3%)
Fock matrix formation .... 0.592 sec ( 92.7%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197480359158
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01819 0.00722 0.00000
Nuclear contribution : -0.01973 -0.00795 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00154 -0.00073 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00170
Magnitude (Debye) : 0.00433
Timings for individual modules:
Sum of individual times ... 1.031 sec (= 0.017 min)
GTO integral calculation ... 0.366 sec (= 0.006 min) 35.5 %
SCF iterations ... 0.665 sec (= 0.011 min) 64.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 290 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.8 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.420218 0.999659 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.794096987175167 1.889082083036973 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.800 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.800 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3649594372 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.001e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19746761 -79.1974676110 0.000105 0.000105 0.000198 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19746776 Eh -2155.07266 eV
Components:
Nuclear Repulsion : 42.36495944 Eh 1152.80915 eV
Electronic Energy : -121.56242720 Eh -3307.88181 eV
One Electron Energy: -189.19198621 Eh -5148.17567 eV
Two Electron Energy: 67.62955901 Eh 1840.29386 eV
Virial components:
Potential Energy : -158.53711200 Eh -4314.01414 eV
Kinetic Energy : 79.33964424 Eh 2158.94148 eV
Virial Ratio : 1.99820800
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4971e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5299e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9714e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7840e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2439e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210965 -305.0659
1 2.0000 -11.210276 -305.0471
2 2.0000 -1.022319 -27.8187
3 2.0000 -0.848918 -23.1002
4 2.0000 -0.598338 -16.2816
5 2.0000 -0.596948 -16.2438
6 2.0000 -0.508967 -13.8497
7 2.0000 -0.485269 -13.2048
8 2.0000 -0.484434 -13.1821
9 0.0000 0.241953 6.5839
10 0.0000 0.300239 8.1699
11 0.0000 0.315326 8.5805
12 0.0000 0.316088 8.6012
13 0.0000 0.337389 9.1808
14 0.0000 0.338164 9.2019
15 0.0000 0.407196 11.0804
16 0.0000 0.739291 20.1171
17 0.0000 0.754411 20.5286
18 0.0000 0.757258 20.6060
19 0.0000 0.861420 23.4404
20 0.0000 0.865224 23.5440
21 0.0000 0.954628 25.9767
22 0.0000 1.216640 33.1064
23 0.0000 1.216835 33.1118
24 0.0000 1.227521 33.4026
25 0.0000 1.262320 34.3495
26 0.0000 1.265446 34.4345
27 0.0000 1.267413 34.4881
28 0.0000 1.309203 35.6252
29 0.0000 1.698761 46.2256
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453687
1 C : -0.452262
2 H : 0.151118
3 H : 0.150640
4 H : 0.150640
5 H : 0.151503
6 H : 0.151024
7 H : 0.151024
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348650 s : 3.348650
pz : 1.080216 p : 3.105037
px : 0.942877
py : 1.081943
1 C s : 3.349649 s : 3.349649
pz : 1.081316 p : 3.102612
px : 0.941190
py : 1.080106
2 H s : 0.848882 s : 0.848882
3 H s : 0.849360 s : 0.849360
4 H s : 0.849360 s : 0.849360
5 H s : 0.848497 s : 0.848497
6 H s : 0.848976 s : 0.848976
7 H s : 0.848976 s : 0.848976
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315564
1 C : -0.314251
2 H : 0.104750
3 H : 0.104673
4 H : 0.104673
5 H : 0.105557
6 H : 0.105081
7 H : 0.105081
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983057 s : 2.983057
pz : 1.132236 p : 3.332507
px : 1.066445
py : 1.133826
1 C s : 2.983164 s : 2.983164
pz : 1.132753 p : 3.331087
px : 1.066015
py : 1.132319
2 H s : 0.895250 s : 0.895250
3 H s : 0.895327 s : 0.895327
4 H s : 0.895327 s : 0.895327
5 H s : 0.894443 s : 0.894443
6 H s : 0.894919 s : 0.894919
7 H s : 0.894919 s : 0.894919
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4537 6.0000 -0.4537 3.7649 3.7649 -0.0000
1 C 6.4523 6.0000 -0.4523 3.7657 3.7657 -0.0000
2 H 0.8489 1.0000 0.1511 0.9305 0.9305 -0.0000
3 H 0.8494 1.0000 0.1506 0.9303 0.9303 0.0000
4 H 0.8494 1.0000 0.1506 0.9303 0.9303 0.0000
5 H 0.8485 1.0000 0.1515 0.9305 0.9305 -0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9266 B( 0-C , 2-H ) : 0.9612 B( 0-C , 3-H ) : 0.9616
B( 0-C , 4-H ) : 0.9616 B( 1-C , 5-H ) : 0.9613 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.618 sec
Sum of individual times .... 0.575 sec ( 93.0%)
Fock matrix formation .... 0.571 sec ( 92.3%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.1%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197467760757
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.01941 0.00772 -0.00000
Nuclear contribution : -0.02104 -0.00850 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00163 -0.00078 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00181
Magnitude (Debye) : 0.00460
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 35.9 %
SCF iterations ... 0.644 sec (= 0.011 min) 64.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 267 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 112.9 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.421962 0.998924 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.797392846241633 1.887693245804162 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 112.900 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 112.900 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3640819484 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.002e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19745421 -79.1974542069 0.000104 0.000104 0.000198 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19745436 Eh -2155.07229 eV
Components:
Nuclear Repulsion : 42.36408195 Eh 1152.78528 eV
Electronic Energy : -121.56153631 Eh -3307.85757 eV
One Electron Energy: -189.19016784 Eh -5148.12619 eV
Two Electron Energy: 67.62863154 Eh 1840.26862 eV
Virial components:
Potential Energy : -158.53698845 Eh -4314.01078 eV
Kinetic Energy : 79.33953409 Eh 2158.93848 eV
Virial Ratio : 1.99820922
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4972e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5240e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9761e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7780e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2373e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210983 -305.0664
1 2.0000 -11.210279 -305.0472
2 2.0000 -1.022300 -27.8182
3 2.0000 -0.848975 -23.1018
4 2.0000 -0.598336 -16.2816
5 2.0000 -0.596861 -16.2414
6 2.0000 -0.509079 -13.8527
7 2.0000 -0.485270 -13.2049
8 2.0000 -0.484370 -13.1804
9 0.0000 0.241974 6.5844
10 0.0000 0.300186 8.1685
11 0.0000 0.315287 8.5794
12 0.0000 0.316094 8.6013
13 0.0000 0.337399 9.1811
14 0.0000 0.338222 9.2035
15 0.0000 0.407241 11.0816
16 0.0000 0.739338 20.1184
17 0.0000 0.754254 20.5243
18 0.0000 0.757266 20.6063
19 0.0000 0.861410 23.4401
20 0.0000 0.865452 23.5502
21 0.0000 0.954626 25.9767
22 0.0000 1.216612 33.1057
23 0.0000 1.216835 33.1118
24 0.0000 1.227690 33.4071
25 0.0000 1.262127 34.3442
26 0.0000 1.265446 34.4345
27 0.0000 1.267421 34.4883
28 0.0000 1.309153 35.6239
29 0.0000 1.698705 46.2241
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453762
1 C : -0.452246
2 H : 0.151138
3 H : 0.150627
4 H : 0.150627
5 H : 0.151546
6 H : 0.151036
7 H : 0.151036
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348594 s : 3.348594
pz : 1.080181 p : 3.105168
px : 0.942967
py : 1.082020
1 C s : 3.349662 s : 3.349662
pz : 1.081352 p : 3.102584
px : 0.941163
py : 1.080069
2 H s : 0.848862 s : 0.848862
3 H s : 0.849373 s : 0.849373
4 H s : 0.849373 s : 0.849373
5 H s : 0.848454 s : 0.848454
6 H s : 0.848964 s : 0.848964
7 H s : 0.848964 s : 0.848964
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315618
1 C : -0.314216
2 H : 0.104743
3 H : 0.104657
4 H : 0.104657
5 H : 0.105596
6 H : 0.105090
7 H : 0.105090
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983039 s : 2.983039
pz : 1.132222 p : 3.332579
px : 1.066442
py : 1.133915
1 C s : 2.983153 s : 2.983153
pz : 1.132773 p : 3.331063
px : 1.065978
py : 1.132312
2 H s : 0.895257 s : 0.895257
3 H s : 0.895343 s : 0.895343
4 H s : 0.895343 s : 0.895343
5 H s : 0.894404 s : 0.894404
6 H s : 0.894910 s : 0.894910
7 H s : 0.894910 s : 0.894910
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4538 6.0000 -0.4538 3.7649 3.7649 -0.0000
1 C 6.4522 6.0000 -0.4522 3.7658 3.7658 0.0000
2 H 0.8489 1.0000 0.1511 0.9305 0.9305 0.0000
3 H 0.8494 1.0000 0.1506 0.9303 0.9303 -0.0000
4 H 0.8494 1.0000 0.1506 0.9303 0.9303 -0.0000
5 H 0.8485 1.0000 0.1515 0.9305 0.9305 -0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9266 B( 0-C , 2-H ) : 0.9611 B( 0-C , 3-H ) : 0.9616
B( 0-C , 4-H ) : 0.9616 B( 1-C , 5-H ) : 0.9612 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.616 sec
Sum of individual times .... 0.573 sec ( 93.0%)
Fock matrix formation .... 0.569 sec ( 92.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197454356663
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.02062 0.00822 -0.00000
Nuclear contribution : -0.02235 -0.00905 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00173 -0.00083 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00192
Magnitude (Debye) : 0.00487
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 36.2 %
SCF iterations ... 0.641 sec (= 0.011 min) 63.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 251 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 113.0 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.423705 0.998186 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.800686276311200 1.886298658330353 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 113.000 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 113.000 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3632074235 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.002e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19744000 -79.1974399975 0.000104 0.000104 0.000198 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19744015 Eh -2155.07191 eV
Components:
Nuclear Repulsion : 42.36320742 Eh 1152.76148 eV
Electronic Energy : -121.56064757 Eh -3307.83339 eV
One Electron Energy: -189.18835360 Eh -5148.07682 eV
Two Electron Energy: 67.62770603 Eh 1840.24344 eV
Virial components:
Potential Energy : -158.53686448 Eh -4314.00740 eV
Kinetic Energy : 79.33942434 Eh 2158.93549 eV
Virial Ratio : 1.99821042
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4973e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5180e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9808e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7720e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2306e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.211002 -305.0669
1 2.0000 -11.210282 -305.0473
2 2.0000 -1.022280 -27.8177
3 2.0000 -0.849032 -23.1033
4 2.0000 -0.598335 -16.2815
5 2.0000 -0.596773 -16.2390
6 2.0000 -0.509191 -13.8558
7 2.0000 -0.485271 -13.2049
8 2.0000 -0.484305 -13.1786
9 0.0000 0.241994 6.5850
10 0.0000 0.300133 8.1670
11 0.0000 0.315249 8.5784
12 0.0000 0.316100 8.6015
13 0.0000 0.337410 9.1814
14 0.0000 0.338280 9.2051
15 0.0000 0.407285 11.0828
16 0.0000 0.739384 20.1197
17 0.0000 0.754099 20.5201
18 0.0000 0.757274 20.6065
19 0.0000 0.861399 23.4399
20 0.0000 0.865680 23.5563
21 0.0000 0.954625 25.9767
22 0.0000 1.216584 33.1049
23 0.0000 1.216835 33.1118
24 0.0000 1.227860 33.4118
25 0.0000 1.261934 34.3390
26 0.0000 1.265446 34.4345
27 0.0000 1.267430 34.4885
28 0.0000 1.309103 35.6225
29 0.0000 1.698647 46.2225
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453838
1 C : -0.452231
2 H : 0.151158
3 H : 0.150614
4 H : 0.150614
5 H : 0.151588
6 H : 0.151048
7 H : 0.151048
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348538 s : 3.348538
pz : 1.080147 p : 3.105300
px : 0.943057
py : 1.082097
1 C s : 3.349675 s : 3.349675
pz : 1.081387 p : 3.102555
px : 0.941137
py : 1.080031
2 H s : 0.848842 s : 0.848842
3 H s : 0.849386 s : 0.849386
4 H s : 0.849386 s : 0.849386
5 H s : 0.848412 s : 0.848412
6 H s : 0.848952 s : 0.848952
7 H s : 0.848952 s : 0.848952
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315673
1 C : -0.314180
2 H : 0.104736
3 H : 0.104641
4 H : 0.104641
5 H : 0.105635
6 H : 0.105100
7 H : 0.105100
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983020 s : 2.983020
pz : 1.132209 p : 3.332653
px : 1.066440
py : 1.134005
1 C s : 2.983142 s : 2.983142
pz : 1.132792 p : 3.331038
px : 1.065941
py : 1.132306
2 H s : 0.895264 s : 0.895264
3 H s : 0.895359 s : 0.895359
4 H s : 0.895359 s : 0.895359
5 H s : 0.894365 s : 0.894365
6 H s : 0.894900 s : 0.894900
7 H s : 0.894900 s : 0.894900
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4538 6.0000 -0.4538 3.7649 3.7649 -0.0000
1 C 6.4522 6.0000 -0.4522 3.7658 3.7658 -0.0000
2 H 0.8488 1.0000 0.1512 0.9305 0.9305 0.0000
3 H 0.8494 1.0000 0.1506 0.9302 0.9302 0.0000
4 H 0.8494 1.0000 0.1506 0.9302 0.9302 0.0000
5 H 0.8484 1.0000 0.1516 0.9305 0.9305 0.0000
6 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
7 H 0.8490 1.0000 0.1510 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9266 B( 0-C , 2-H ) : 0.9611 B( 0-C , 3-H ) : 0.9616
B( 0-C , 4-H ) : 0.9616 B( 1-C , 5-H ) : 0.9612 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.620 sec
Sum of individual times .... 0.575 sec ( 92.7%)
Fock matrix formation .... 0.571 sec ( 92.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.001 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197440147276
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.02184 0.00872 -0.00000
Nuclear contribution : -0.02366 -0.00961 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00182 -0.00088 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00202
Magnitude (Debye) : 0.00514
Timings for individual modules:
Sum of individual times ... 1.006 sec (= 0.017 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 35.9 %
SCF iterations ... 0.645 sec (= 0.011 min) 64.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 259 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 113.1 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.425446 0.997445 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.803977267351512 1.884898324863699 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 113.100 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 113.100 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3623358579 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.002e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19742498 -79.1974249833 0.000104 0.000104 0.000198 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19742513 Eh -2155.07150 eV
Components:
Nuclear Repulsion : 42.36233586 Eh 1152.73776 eV
Electronic Energy : -121.55976099 Eh -3307.80926 eV
One Electron Energy: -189.18654348 Eh -5148.02757 eV
Two Electron Energy: 67.62678249 Eh 1840.21831 eV
Virial components:
Potential Energy : -158.53674010 Eh -4314.00402 eV
Kinetic Energy : 79.33931496 Eh 2158.93252 eV
Virial Ratio : 1.99821161
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4974e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5121e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9855e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7659e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2239e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.211021 -305.0674
1 2.0000 -11.210284 -305.0473
2 2.0000 -1.022262 -27.8172
3 2.0000 -0.849089 -23.1049
4 2.0000 -0.598333 -16.2815
5 2.0000 -0.596687 -16.2367
6 2.0000 -0.509304 -13.8589
7 2.0000 -0.485272 -13.2049
8 2.0000 -0.484238 -13.1768
9 0.0000 0.242015 6.5856
10 0.0000 0.300079 8.1656
11 0.0000 0.315210 8.5773
12 0.0000 0.316106 8.6017
13 0.0000 0.337421 9.1817
14 0.0000 0.338338 9.2066
15 0.0000 0.407329 11.0840
16 0.0000 0.739429 20.1209
17 0.0000 0.753946 20.5159
18 0.0000 0.757282 20.6067
19 0.0000 0.861389 23.4396
20 0.0000 0.865908 23.5625
21 0.0000 0.954623 25.9766
22 0.0000 1.216554 33.1041
23 0.0000 1.216836 33.1118
24 0.0000 1.228031 33.4164
25 0.0000 1.261741 34.3337
26 0.0000 1.265446 34.4345
27 0.0000 1.267438 34.4887
28 0.0000 1.309054 35.6212
29 0.0000 1.698586 46.2209
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453914
1 C : -0.452215
2 H : 0.151179
3 H : 0.150601
4 H : 0.150601
5 H : 0.151630
6 H : 0.151059
7 H : 0.151059
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348481 s : 3.348481
pz : 1.080112 p : 3.105434
px : 0.943148
py : 1.082174
1 C s : 3.349688 s : 3.349688
pz : 1.081423 p : 3.102527
px : 0.941110
py : 1.079994
2 H s : 0.848821 s : 0.848821
3 H s : 0.849399 s : 0.849399
4 H s : 0.849399 s : 0.849399
5 H s : 0.848370 s : 0.848370
6 H s : 0.848941 s : 0.848941
7 H s : 0.848941 s : 0.848941
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315729
1 C : -0.314145
2 H : 0.104730
3 H : 0.104626
4 H : 0.104626
5 H : 0.105674
6 H : 0.105109
7 H : 0.105109
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983001 s : 2.983001
pz : 1.132195 p : 3.332727
px : 1.066437
py : 1.134095
1 C s : 2.983131 s : 2.983131
pz : 1.132811 p : 3.331013
px : 1.065903
py : 1.132299
2 H s : 0.895270 s : 0.895270
3 H s : 0.895374 s : 0.895374
4 H s : 0.895374 s : 0.895374
5 H s : 0.894326 s : 0.894326
6 H s : 0.894891 s : 0.894891
7 H s : 0.894891 s : 0.894891
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4539 6.0000 -0.4539 3.7649 3.7649 -0.0000
1 C 6.4522 6.0000 -0.4522 3.7659 3.7659 0.0000
2 H 0.8488 1.0000 0.1512 0.9305 0.9305 0.0000
3 H 0.8494 1.0000 0.1506 0.9302 0.9302 -0.0000
4 H 0.8494 1.0000 0.1506 0.9302 0.9302 -0.0000
5 H 0.8484 1.0000 0.1516 0.9305 0.9305 0.0000
6 H 0.8489 1.0000 0.1511 0.9307 0.9307 -0.0000
7 H 0.8489 1.0000 0.1511 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9267 B( 0-C , 2-H ) : 0.9611 B( 0-C , 3-H ) : 0.9616
B( 0-C , 4-H ) : 0.9616 B( 1-C , 5-H ) : 0.9612 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.628 sec
Sum of individual times .... 0.591 sec ( 94.1%)
Fock matrix formation .... 0.587 sec ( 93.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.1%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197425132999
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.02305 0.00923 -0.00000
Nuclear contribution : -0.02496 -0.01016 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00191 -0.00093 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00213
Magnitude (Debye) : 0.00541
Timings for individual modules:
Sum of individual times ... 1.014 sec (= 0.017 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 35.6 %
SCF iterations ... 0.654 sec (= 0.011 min) 64.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 259 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 113.2 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.427187 0.996701 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.807265809337638 1.883492249669861 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 113.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 113.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3614672468 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.003e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19740916 -79.1974091645 0.000104 0.000104 0.000198 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19740931 Eh -2155.07107 eV
Components:
Nuclear Repulsion : 42.36146725 Eh 1152.71413 eV
Electronic Energy : -121.55887656 Eh -3307.78520 eV
One Electron Energy: -189.18473747 Eh -5147.97842 eV
Two Electron Energy: 67.62586091 Eh 1840.19323 eV
Virial components:
Potential Energy : -158.53661529 Eh -4314.00062 eV
Kinetic Energy : 79.33920598 Eh 2158.92955 eV
Virial Ratio : 1.99821278
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4975e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5062e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9903e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7597e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2170e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.211040 -305.0679
1 2.0000 -11.210286 -305.0474
2 2.0000 -1.022243 -27.8166
3 2.0000 -0.849146 -23.1064
4 2.0000 -0.598332 -16.2814
5 2.0000 -0.596600 -16.2343
6 2.0000 -0.509418 -13.8620
7 2.0000 -0.485273 -13.2049
8 2.0000 -0.484170 -13.1749
9 0.0000 0.242035 6.5861
10 0.0000 0.300025 8.1641
11 0.0000 0.315172 8.5763
12 0.0000 0.316112 8.6019
13 0.0000 0.337431 9.1820
14 0.0000 0.338396 9.2082
15 0.0000 0.407373 11.0852
16 0.0000 0.739474 20.1221
17 0.0000 0.753795 20.5118
18 0.0000 0.757290 20.6069
19 0.0000 0.861379 23.4393
20 0.0000 0.866135 23.5687
21 0.0000 0.954622 25.9766
22 0.0000 1.216522 33.1032
23 0.0000 1.216836 33.1118
24 0.0000 1.228203 33.4211
25 0.0000 1.261549 34.3285
26 0.0000 1.265446 34.4345
27 0.0000 1.267447 34.4890
28 0.0000 1.309004 35.6198
29 0.0000 1.698523 46.2192
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453991
1 C : -0.452200
2 H : 0.151201
3 H : 0.150588
4 H : 0.150588
5 H : 0.151673
6 H : 0.151071
7 H : 0.151071
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348423 s : 3.348423
pz : 1.080077 p : 3.105568
px : 0.943240
py : 1.082252
1 C s : 3.349702 s : 3.349702
pz : 1.081458 p : 3.102499
px : 0.941083
py : 1.079958
2 H s : 0.848799 s : 0.848799
3 H s : 0.849412 s : 0.849412
4 H s : 0.849412 s : 0.849412
5 H s : 0.848327 s : 0.848327
6 H s : 0.848929 s : 0.848929
7 H s : 0.848929 s : 0.848929
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315785
1 C : -0.314109
2 H : 0.104724
3 H : 0.104610
4 H : 0.104610
5 H : 0.105713
6 H : 0.105119
7 H : 0.105119
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.982983 s : 2.982983
pz : 1.132181 p : 3.332803
px : 1.066436
py : 1.134186
1 C s : 2.983120 s : 2.983120
pz : 1.132830 p : 3.330989
px : 1.065865
py : 1.132293
2 H s : 0.895276 s : 0.895276
3 H s : 0.895390 s : 0.895390
4 H s : 0.895390 s : 0.895390
5 H s : 0.894287 s : 0.894287
6 H s : 0.894881 s : 0.894881
7 H s : 0.894881 s : 0.894881
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4540 6.0000 -0.4540 3.7649 3.7649 0.0000
1 C 6.4522 6.0000 -0.4522 3.7659 3.7659 -0.0000
2 H 0.8488 1.0000 0.1512 0.9305 0.9305 -0.0000
3 H 0.8494 1.0000 0.1506 0.9302 0.9302 0.0000
4 H 0.8494 1.0000 0.1506 0.9302 0.9302 -0.0000
5 H 0.8483 1.0000 0.1517 0.9305 0.9305 -0.0000
6 H 0.8489 1.0000 0.1511 0.9307 0.9307 -0.0000
7 H 0.8489 1.0000 0.1511 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9267 B( 0-C , 2-H ) : 0.9611 B( 0-C , 3-H ) : 0.9616
B( 0-C , 4-H ) : 0.9616 B( 1-C , 5-H ) : 0.9612 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.637 sec
Sum of individual times .... 0.600 sec ( 94.2%)
Fock matrix formation .... 0.595 sec ( 93.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.4%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197409314232
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.02426 0.00973 -0.00000
Nuclear contribution : -0.02627 -0.01072 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00200 -0.00099 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00223
Magnitude (Debye) : 0.00567
Timings for individual modules:
Sum of individual times ... 1.023 sec (= 0.017 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 35.4 %
SCF iterations ... 0.661 sec (= 0.011 min) 64.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 276 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 113.3 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.428926 0.995954 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.810551892252109 1.882080437031986 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 113.300 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 113.300 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3606015855 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.003e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19739254 -79.1973925416 0.000103 0.000103 0.000197 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19739269 Eh -2155.07062 eV
Components:
Nuclear Repulsion : 42.36060159 Eh 1152.69057 eV
Electronic Energy : -121.55799428 Eh -3307.76119 eV
One Electron Energy: -189.18293556 Eh -5147.92939 eV
Two Electron Energy: 67.62494128 Eh 1840.16820 eV
Virial components:
Potential Energy : -158.53649007 Eh -4313.99721 eV
Kinetic Energy : 79.33909738 Eh 2158.92660 eV
Virial Ratio : 1.99821394
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4976e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.5003e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.9951e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7534e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2101e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.211060 -305.0684
1 2.0000 -11.210288 -305.0474
2 2.0000 -1.022224 -27.8161
3 2.0000 -0.849204 -23.1080
4 2.0000 -0.598330 -16.2814
5 2.0000 -0.596513 -16.2319
6 2.0000 -0.509533 -13.8651
7 2.0000 -0.485274 -13.2050
8 2.0000 -0.484101 -13.1731
9 0.0000 0.242055 6.5867
10 0.0000 0.299970 8.1626
11 0.0000 0.315135 8.5752
12 0.0000 0.316118 8.6020
13 0.0000 0.337442 9.1823
14 0.0000 0.338453 9.2098
15 0.0000 0.407416 11.0864
16 0.0000 0.739518 20.1233
17 0.0000 0.753645 20.5077
18 0.0000 0.757298 20.6071
19 0.0000 0.861369 23.4390
20 0.0000 0.866363 23.5749
21 0.0000 0.954620 25.9765
22 0.0000 1.216489 33.1023
23 0.0000 1.216836 33.1118
24 0.0000 1.228377 33.4258
25 0.0000 1.261357 34.3233
26 0.0000 1.265446 34.4345
27 0.0000 1.267457 34.4892
28 0.0000 1.308954 35.6185
29 0.0000 1.698458 46.2174
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.454068
1 C : -0.452185
2 H : 0.151222
3 H : 0.150575
4 H : 0.150575
5 H : 0.151716
6 H : 0.151083
7 H : 0.151083
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348364 s : 3.348364
pz : 1.080042 p : 3.105704
px : 0.943332
py : 1.082330
1 C s : 3.349715 s : 3.349715
pz : 1.081493 p : 3.102470
px : 0.941055
py : 1.079922
2 H s : 0.848778 s : 0.848778
3 H s : 0.849425 s : 0.849425
4 H s : 0.849425 s : 0.849425
5 H s : 0.848284 s : 0.848284
6 H s : 0.848917 s : 0.848917
7 H s : 0.848917 s : 0.848917
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315842
1 C : -0.314073
2 H : 0.104719
3 H : 0.104594
4 H : 0.104594
5 H : 0.105752
6 H : 0.105128
7 H : 0.105128
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.982964 s : 2.982964
pz : 1.132167 p : 3.332879
px : 1.066434
py : 1.134277
1 C s : 2.983110 s : 2.983110
pz : 1.132850 p : 3.330964
px : 1.065827
py : 1.132287
2 H s : 0.895281 s : 0.895281
3 H s : 0.895406 s : 0.895406
4 H s : 0.895406 s : 0.895406
5 H s : 0.894248 s : 0.894248
6 H s : 0.894872 s : 0.894872
7 H s : 0.894872 s : 0.894872
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4541 6.0000 -0.4541 3.7650 3.7650 -0.0000
1 C 6.4522 6.0000 -0.4522 3.7660 3.7660 0.0000
2 H 0.8488 1.0000 0.1512 0.9304 0.9304 0.0000
3 H 0.8494 1.0000 0.1506 0.9302 0.9302 -0.0000
4 H 0.8494 1.0000 0.1506 0.9302 0.9302 -0.0000
5 H 0.8483 1.0000 0.1517 0.9305 0.9305 0.0000
6 H 0.8489 1.0000 0.1511 0.9307 0.9307 -0.0000
7 H 0.8489 1.0000 0.1511 0.9307 0.9307 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9267 B( 0-C , 2-H ) : 0.9610 B( 0-C , 3-H ) : 0.9616
B( 0-C , 4-H ) : 0.9616 B( 1-C , 5-H ) : 0.9612 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.637 sec
Sum of individual times .... 0.580 sec ( 91.0%)
Fock matrix formation .... 0.576 sec ( 90.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197392691368
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.02548 0.01024 0.00000
Nuclear contribution : -0.02757 -0.01128 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00209 -0.00104 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00234
Magnitude (Debye) : 0.00594
Timings for individual modules:
Sum of individual times ... 1.023 sec (= 0.017 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 35.1 %
SCF iterations ... 0.664 sec (= 0.011 min) 64.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 327 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 113.4 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.430663 0.995204 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.813835506084947 1.880662891250700 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 113.400 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 113.400 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3597388693 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.004e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19737512 -79.1973751150 0.000103 0.000103 0.000197 0.000014
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19737526 Eh -2155.07014 eV
Components:
Nuclear Repulsion : 42.35973887 Eh 1152.66710 eV
Electronic Energy : -121.55711413 Eh -3307.73724 eV
One Electron Energy: -189.18113775 Eh -5147.88047 eV
Two Electron Energy: 67.62402362 Eh 1840.14323 eV
Virial components:
Potential Energy : -158.53636442 Eh -4313.99380 eV
Kinetic Energy : 79.33898916 Eh 2158.92365 eV
Virial Ratio : 1.99821508
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4977e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.4945e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 8.0000e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7471e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2032e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.211080 -305.0690
1 2.0000 -11.210289 -305.0475
2 2.0000 -1.022206 -27.8156
3 2.0000 -0.849261 -23.1096
4 2.0000 -0.598329 -16.2814
5 2.0000 -0.596427 -16.2296
6 2.0000 -0.509648 -13.8682
7 2.0000 -0.485275 -13.2050
8 2.0000 -0.484031 -13.1712
9 0.0000 0.242075 6.5872
10 0.0000 0.299915 8.1611
11 0.0000 0.315097 8.5742
12 0.0000 0.316125 8.6022
13 0.0000 0.337453 9.1826
14 0.0000 0.338511 9.2114
15 0.0000 0.407460 11.0875
16 0.0000 0.739561 20.1245
17 0.0000 0.753498 20.5037
18 0.0000 0.757306 20.6074
19 0.0000 0.861359 23.4388
20 0.0000 0.866591 23.5811
21 0.0000 0.954619 25.9765
22 0.0000 1.216454 33.1014
23 0.0000 1.216837 33.1118
24 0.0000 1.228551 33.4306
25 0.0000 1.261166 34.3181
26 0.0000 1.265446 34.4345
27 0.0000 1.267466 34.4895
28 0.0000 1.308905 35.6171
29 0.0000 1.698390 46.2155
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.454146
1 C : -0.452170
2 H : 0.151244
3 H : 0.150562
4 H : 0.150562
5 H : 0.151758
6 H : 0.151095
7 H : 0.151095
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348306 s : 3.348306
pz : 1.080007 p : 3.105841
px : 0.943425
py : 1.082409
1 C s : 3.349729 s : 3.349729
pz : 1.081529 p : 3.102442
px : 0.941028
py : 1.079886
2 H s : 0.848756 s : 0.848756
3 H s : 0.849438 s : 0.849438
4 H s : 0.849438 s : 0.849438
5 H s : 0.848242 s : 0.848242
6 H s : 0.848905 s : 0.848905
7 H s : 0.848905 s : 0.848905
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315900
1 C : -0.314037
2 H : 0.104714
3 H : 0.104578
4 H : 0.104578
5 H : 0.105791
6 H : 0.105138
7 H : 0.105138
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.982945 s : 2.982945
pz : 1.132153 p : 3.332956
px : 1.066433
py : 1.134369
1 C s : 2.983099 s : 2.983099
pz : 1.132869 p : 3.330938
px : 1.065789
py : 1.132280
2 H s : 0.895286 s : 0.895286
3 H s : 0.895422 s : 0.895422
4 H s : 0.895422 s : 0.895422
5 H s : 0.894209 s : 0.894209
6 H s : 0.894862 s : 0.894862
7 H s : 0.894862 s : 0.894862
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4541 6.0000 -0.4541 3.7650 3.7650 -0.0000
1 C 6.4522 6.0000 -0.4522 3.7661 3.7661 -0.0000
2 H 0.8488 1.0000 0.1512 0.9304 0.9304 -0.0000
3 H 0.8494 1.0000 0.1506 0.9302 0.9302 0.0000
4 H 0.8494 1.0000 0.1506 0.9302 0.9302 -0.0000
5 H 0.8482 1.0000 0.1518 0.9305 0.9305 -0.0000
6 H 0.8489 1.0000 0.1511 0.9307 0.9307 0.0000
7 H 0.8489 1.0000 0.1511 0.9307 0.9307 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9268 B( 0-C , 2-H ) : 0.9610 B( 0-C , 3-H ) : 0.9616
B( 0-C , 4-H ) : 0.9616 B( 1-C , 5-H ) : 0.9612 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.631 sec
Sum of individual times .... 0.592 sec ( 93.8%)
Fock matrix formation .... 0.588 sec ( 93.2%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.2%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197375264802
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.02669 0.01075 -0.00000
Nuclear contribution : -0.02887 -0.01184 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00218 -0.00109 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00244
Magnitude (Debye) : 0.00620
Timings for individual modules:
Sum of individual times ... 1.014 sec (= 0.017 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 35.3 %
SCF iterations ... 0.656 sec (= 0.011 min) 64.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 265 msec
In [19]:
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.scatter(np.round(np.arange(109.2,113.4,0.1),1), angle_energy)
Out[19]:
<matplotlib.collections.PathCollection at 0x7fea8c5621d0>
In [20]:
#function is f(x)=k(b-x)^2 + a
fitfunc = lambda p, x: p[0]*pow(p[1]-x,2) + p[2] # Target function
errfunc = lambda p, x, y: fitfunc(p, x) - y # Error function
p0 = [1,-79, 1] # Initial guess for the parameters
p1, success = optimize.leastsq(errfunc,
p0[:],
args=(np.round(np.arange(109.2,113.4,0.1),1), angle_energy))
print("Optimized params:", p1)
#Plot it
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.plot(np.round(np.arange(109.2,113.4,0.1),1),
angle_energy,
"ro",
np.round(np.arange(109.2,113.4,0.1),1),
fitfunc(p1, np.round(np.arange(109.2,113.4,0.1),1)),
"r-",
c='blue',
alpha=0.5)
plt.xlim(108,114)
plt.show()
Optimized params: [ 4.05990569e-05 1.11195346e+02 -7.91975724e+01]
Ну тут все получилось и так, точки выкидывать не надо.
Торсионный угол¶
Варьируем торсионный угол от -180 до 180 с шагом 12.
In [22]:
torsion_energy = []
for torsion in np.round(np.arange(-180,181,12),1):
inp = f'''!HF RHF 6-31G
* int 0 1
C 0 0 0 0 0 0
C 1 0 0 1.52986 0 0
H 1 2 0 1.08439 111.200 0
H 1 2 3 1.08439 111.200 120
H 1 2 3 1.08439 111.200 -120
H 2 1 3 1.08439 111.200 {torsion}
H 2 1 6 1.08439 111.200 120
H 2 1 6 1.08439 111.200 -120
*
'''
with open('orca.inp','w') as newfile:
newfile.write(inp)
energy = run_orca()
torsion_energy.append(energy)
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 -0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 -0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3794062781 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.943e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -79.19750629 -79.1975062858 0.002154 0.002154 0.003910 0.000272
*** Restarting incremental Fock matrix formation ***
1 -79.19756157 -0.0000552832 0.000690 0.000743 0.001652 0.000140
2 -79.19757121 -0.0000096398 0.000266 0.000446 0.000694 0.000079
3 -79.19757239 -0.0000011854 0.000026 0.000035 0.000068 0.000008
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757240 Eh -2155.07551 eV
Components:
Nuclear Repulsion : 42.37940628 Eh 1153.20227 eV
Electronic Energy : -121.57697868 Eh -3308.27778 eV
One Electron Energy: -189.22164794 Eh -5148.98281 eV
Two Electron Energy: 67.64466926 Eh 1840.70503 eV
Virial components:
Potential Energy : -158.53903443 Eh -4314.06645 eV
Kinetic Energy : 79.34146203 Eh 2158.99094 eV
Virial Ratio : 1.99818645
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.7988e-09 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.5878e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 2.9756e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 7.3571e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.0524e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210741 -305.0598
1 2.0000 -11.210179 -305.0445
2 2.0000 -1.022648 -27.8277
3 2.0000 -0.848015 -23.0757
4 2.0000 -0.598375 -16.2826
5 2.0000 -0.598374 -16.2826
6 2.0000 -0.507308 -13.8046
7 2.0000 -0.485260 -13.2046
8 2.0000 -0.485260 -13.2046
9 0.0000 0.241607 6.5745
10 0.0000 0.301031 8.1915
11 0.0000 0.315981 8.5983
12 0.0000 0.315981 8.5983
13 0.0000 0.337218 9.1762
14 0.0000 0.337218 9.1762
15 0.0000 0.406466 11.0605
16 0.0000 0.738479 20.0950
17 0.0000 0.757121 20.6023
18 0.0000 0.757121 20.6023
19 0.0000 0.861586 23.4449
20 0.0000 0.861586 23.4450
21 0.0000 0.954658 25.9776
22 0.0000 1.216820 33.1114
23 0.0000 1.216821 33.1114
24 0.0000 1.225060 33.3356
25 0.0000 1.265437 34.4343
26 0.0000 1.265438 34.4343
27 0.0000 1.267339 34.4860
28 0.0000 1.310001 35.6469
29 0.0000 1.699321 46.2409
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452554
1 C : -0.452539
2 H : 0.150850
3 H : 0.150849
4 H : 0.150849
5 H : 0.150850
6 H : 0.150847
7 H : 0.150847
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349467 s : 3.349467
pz : 1.080758 p : 3.103087
px : 0.941571
py : 1.080758
1 C s : 3.349465 s : 3.349465
pz : 1.080756 p : 3.103074
px : 0.941561
py : 1.080757
2 H s : 0.849150 s : 0.849150
3 H s : 0.849151 s : 0.849151
4 H s : 0.849151 s : 0.849151
5 H s : 0.849150 s : 0.849150
6 H s : 0.849153 s : 0.849153
7 H s : 0.849153 s : 0.849153
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314804
1 C : -0.314793
2 H : 0.104933
3 H : 0.104933
4 H : 0.104933
5 H : 0.104933
6 H : 0.104932
7 H : 0.104932
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983340 s : 2.983340
pz : 1.132450 p : 3.331464
px : 1.066563
py : 1.132451
1 C s : 2.983338 s : 2.983338
pz : 1.132449 p : 3.331454
px : 1.066556
py : 1.132450
2 H s : 0.895067 s : 0.895067
3 H s : 0.895067 s : 0.895067
4 H s : 0.895067 s : 0.895067
5 H s : 0.895067 s : 0.895067
6 H s : 0.895068 s : 0.895068
7 H s : 0.895068 s : 0.895068
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4526 6.0000 -0.4526 3.7647 3.7647 0.0000
1 C 6.4525 6.0000 -0.4525 3.7647 3.7647 0.0000
2 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
3 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
4 H 0.8492 1.0000 0.1508 0.9306 0.9306 0.0000
5 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
6 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
7 H 0.8492 1.0000 0.1508 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.446 sec
Sum of individual times .... 1.394 sec ( 96.4%)
Fock matrix formation .... 1.389 sec ( 96.1%)
Diagonalization .... 0.001 sec ( 0.0%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197572403996
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00001 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : 0.00001 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00002
Timings for individual modules:
Sum of individual times ... 1.832 sec (= 0.031 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 19.7 %
SCF iterations ... 1.471 sec (= 0.025 min) 80.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 94 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -168
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.988910 -0.210199
H 1.922002 0.676493 -0.751321
H 1.922002 0.312417 0.961521
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.868768644352687 -0.397219037600355
6 H 1.0000 0 1.008 3.632057536502408 1.278386099605057 -1.419791601005056
7 H 1.0000 0 1.008 3.632057536502408 0.590382544747629 1.817010638605411
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -168.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -168.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3799971947 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.907e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1887912103 0.000000000000 0.00965577 0.00068546 0.0735269 0.7000
1 -79.1905727840 -0.001781573725 0.00874474 0.00065154 0.0607011 0.7000
***Turning on DIIS***
2 -79.1920894832 -0.001516699189 0.02341910 0.00184116 0.0487972 0.0000
3 -79.1979094747 -0.005819991504 0.01028110 0.00097208 0.0163995 0.0000
4 -79.1968498451 0.001059629627 0.00409093 0.00039720 0.0037333 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19729711 -0.0004472610 0.000644 0.000644 0.002146 0.000224
*** Restarting incremental Fock matrix formation ***
6 -79.19713761 0.0001595006 0.000078 0.000099 0.000265 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19713770 Eh -2155.06368 eV
Components:
Nuclear Repulsion : 42.37999719 Eh 1153.21835 eV
Electronic Energy : -121.57713489 Eh -3308.28203 eV
One Electron Energy: -189.22407618 Eh -5149.04889 eV
Two Electron Energy: 67.64694128 Eh 1840.76686 eV
Virial components:
Potential Energy : -158.53999089 Eh -4314.09248 eV
Kinetic Energy : 79.34285319 Eh 2159.02880 eV
Virial Ratio : 1.99816347
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.3590e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2524e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4449e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.6176e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.1883e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210595 -305.0558
1 2.0000 -11.210034 -305.0405
2 2.0000 -1.022573 -27.8256
3 2.0000 -0.847931 -23.0734
4 2.0000 -0.598407 -16.2835
5 2.0000 -0.598407 -16.2835
6 2.0000 -0.507234 -13.8025
7 2.0000 -0.485025 -13.1982
8 2.0000 -0.485025 -13.1982
9 0.0000 0.241616 6.5747
10 0.0000 0.301079 8.1928
11 0.0000 0.307966 8.3802
12 0.0000 0.307966 8.3802
13 0.0000 0.347213 9.4482
14 0.0000 0.347213 9.4482
15 0.0000 0.406821 11.0702
16 0.0000 0.738472 20.0948
17 0.0000 0.756473 20.5847
18 0.0000 0.756473 20.5847
19 0.0000 0.865433 23.5496
20 0.0000 0.865433 23.5496
21 0.0000 0.955074 25.9889
22 0.0000 1.215762 33.0826
23 0.0000 1.215762 33.0826
24 0.0000 1.225522 33.3481
25 0.0000 1.264339 34.4044
26 0.0000 1.264339 34.4044
27 0.0000 1.267396 34.4876
28 0.0000 1.307580 35.5811
29 0.0000 1.702258 46.3208
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453681
1 C : -0.453709
2 H : 0.151229
3 H : 0.151229
4 H : 0.151229
5 H : 0.151234
6 H : 0.151234
7 H : 0.151234
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349352 s : 3.349352
pz : 1.081409 p : 3.104329
px : 0.941512
py : 1.081409
1 C s : 3.349357 s : 3.349357
pz : 1.081414 p : 3.104352
px : 0.941524
py : 1.081414
2 H s : 0.848771 s : 0.848771
3 H s : 0.848771 s : 0.848771
4 H s : 0.848771 s : 0.848771
5 H s : 0.848766 s : 0.848766
6 H s : 0.848766 s : 0.848766
7 H s : 0.848766 s : 0.848766
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315442
1 C : -0.315463
2 H : 0.105149
3 H : 0.105149
4 H : 0.105149
5 H : 0.105153
6 H : 0.105153
7 H : 0.105153
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983324 s : 2.983324
pz : 1.132823 p : 3.332118
px : 1.066472
py : 1.132823
1 C s : 2.983328 s : 2.983328
pz : 1.132827 p : 3.332135
px : 1.066481
py : 1.132827
2 H s : 0.894851 s : 0.894851
3 H s : 0.894851 s : 0.894851
4 H s : 0.894851 s : 0.894851
5 H s : 0.894847 s : 0.894847
6 H s : 0.894847 s : 0.894847
7 H s : 0.894847 s : 0.894847
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
1 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
2 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
3 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
4 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
5 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
6 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
7 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9236 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9620
B( 0-C , 4-H ) : 0.9620 B( 1-C , 5-H ) : 0.9620 B( 1-C , 6-H ) : 0.9620
B( 1-C , 7-H ) : 0.9620
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.342 sec
Sum of individual times .... 2.296 sec ( 98.1%)
Fock matrix formation .... 2.287 sec ( 97.7%)
Diagonalization .... 0.004 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197137699083
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.730 sec (= 0.045 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 13.3 %
SCF iterations ... 2.367 sec (= 0.039 min) 86.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 33 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -156
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.923597 -0.411212
H 1.922002 0.817918 -0.594252
H 1.922002 0.105679 1.005464
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.745345084067653 -0.777077697189158
6 H 1.0000 0 1.008 3.632057536502408 1.545641568513949 -1.122974332578296
7 H 1.0000 0 1.008 3.632057536502408 0.199703515553704 1.900052029767454
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -156.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -156.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3815485411 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.812e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1875982150 0.000000000000 0.00957981 0.00068942 0.0735888 0.7000
1 -79.1893884037 -0.001790188619 0.00869995 0.00065677 0.0607592 0.7000
***Turning on DIIS***
2 -79.1909133365 -0.001524932872 0.02333048 0.00185836 0.0488511 0.0000
3 -79.1966893761 -0.005776039517 0.01043856 0.00098283 0.0164391 0.0000
4 -79.1956685661 0.001020809924 0.00418362 0.00040092 0.0037462 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19614343 -0.0004748604 0.000682 0.000682 0.002200 0.000226
*** Restarting incremental Fock matrix formation ***
6 -79.19599641 0.0001470145 0.000065 0.000084 0.000264 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19599651 Eh -2155.03262 eV
Components:
Nuclear Repulsion : 42.38154854 Eh 1153.26057 eV
Electronic Energy : -121.57754505 Eh -3308.29319 eV
One Electron Energy: -189.23019203 Eh -5149.21531 eV
Two Electron Energy: 67.65264698 Eh 1840.92211 eV
Virial components:
Potential Energy : -158.54233180 Eh -4314.15618 eV
Kinetic Energy : 79.34633529 Eh 2159.12355 eV
Virial Ratio : 1.99810528
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.9387e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2895e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4673e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.2090e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.4119e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210168 -305.0442
1 2.0000 -11.209608 -305.0290
2 2.0000 -1.022355 -27.8197
3 2.0000 -0.847696 -23.0670
4 2.0000 -0.598478 -16.2854
5 2.0000 -0.598478 -16.2854
6 2.0000 -0.507017 -13.7966
7 2.0000 -0.484396 -13.1811
8 2.0000 -0.484396 -13.1811
9 0.0000 0.241641 6.5754
10 0.0000 0.296781 8.0758
11 0.0000 0.296781 8.0758
12 0.0000 0.301205 8.1962
13 0.0000 0.363706 9.8969
14 0.0000 0.363706 9.8969
15 0.0000 0.407772 11.0960
16 0.0000 0.738468 20.0947
17 0.0000 0.754838 20.5402
18 0.0000 0.754838 20.5402
19 0.0000 0.876034 23.8381
20 0.0000 0.876034 23.8381
21 0.0000 0.956190 26.0192
22 0.0000 1.212282 32.9879
23 0.0000 1.212282 32.9879
24 0.0000 1.226611 33.3778
25 0.0000 1.261804 34.3354
26 0.0000 1.261804 34.3354
27 0.0000 1.267535 34.4914
28 0.0000 1.301524 35.4163
29 0.0000 1.710294 46.5395
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.456718
1 C : -0.456748
2 H : 0.152242
3 H : 0.152242
4 H : 0.152242
5 H : 0.152247
6 H : 0.152247
7 H : 0.152247
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349066 s : 3.349066
pz : 1.083135 p : 3.107652
px : 0.941381
py : 1.083135
1 C s : 3.349072 s : 3.349072
pz : 1.083142 p : 3.107677
px : 0.941394
py : 1.083142
2 H s : 0.847758 s : 0.847758
3 H s : 0.847758 s : 0.847758
4 H s : 0.847758 s : 0.847758
5 H s : 0.847753 s : 0.847753
6 H s : 0.847753 s : 0.847753
7 H s : 0.847753 s : 0.847753
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317136
1 C : -0.317158
2 H : 0.105714
3 H : 0.105714
4 H : 0.105714
5 H : 0.105717
6 H : 0.105717
7 H : 0.105717
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983282 s : 2.983282
pz : 1.133801 p : 3.333854
px : 1.066253
py : 1.133801
1 C s : 2.983286 s : 2.983286
pz : 1.133805 p : 3.333872
px : 1.066262
py : 1.133805
2 H s : 0.894286 s : 0.894286
3 H s : 0.894286 s : 0.894286
4 H s : 0.894286 s : 0.894286
5 H s : 0.894283 s : 0.894283
6 H s : 0.894283 s : 0.894283
7 H s : 0.894283 s : 0.894283
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
1 C 6.4567 6.0000 -0.4567 3.7596 3.7596 0.0000
2 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
3 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
4 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
5 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
6 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
7 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9174 B( 0-C , 2-H ) : 0.9631 B( 0-C , 3-H ) : 0.9631
B( 0-C , 4-H ) : 0.9631 B( 1-C , 5-H ) : 0.9631 B( 1-C , 6-H ) : 0.9631
B( 1-C , 7-H ) : 0.9631
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.384 sec
Sum of individual times .... 2.336 sec ( 98.0%)
Fock matrix formation .... 2.326 sec ( 97.6%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195996511441
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.771 sec (= 0.046 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.410 sec (= 0.040 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 17 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -144
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.817918 -0.594252
H 1.922002 0.923597 -0.411212
H 1.922002 -0.105679 1.005464
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.545641568513949 -1.122974332578296
6 H 1.0000 0 1.008 3.632057536502408 1.745345084067653 -0.777077697189158
7 H 1.0000 0 1.008 3.632057536502408 -0.199703515553705 1.900052029767453
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -144.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -144.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3834747760 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.692e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1861079512 0.000000000000 0.00976498 0.00069397 0.0736559 0.7000
1 -79.1879102163 -0.001802265177 0.00885625 0.00066360 0.0608252 0.7000
***Turning on DIIS***
2 -79.1894468020 -0.001536585686 0.02373810 0.00188166 0.0489148 0.0000
3 -79.1952425265 -0.005795724510 0.01055278 0.00099784 0.0164913 0.0000
4 -79.1942389478 0.001003578755 0.00422192 0.00040609 0.0037636 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19472937 -0.0004904209 0.000747 0.000747 0.002227 0.000229
*** Restarting incremental Fock matrix formation ***
6 -79.19457961 0.0001497635 0.000089 0.000116 0.000266 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19457971 Eh -2154.99407 eV
Components:
Nuclear Repulsion : 42.38347478 Eh 1153.31298 eV
Electronic Energy : -121.57805449 Eh -3308.30705 eV
One Electron Energy: -189.23783317 Eh -5149.42323 eV
Two Electron Energy: 67.65977869 Eh 1841.11618 eV
Virial components:
Potential Energy : -158.54522976 Eh -4314.23503 eV
Kinetic Energy : 79.35065005 Eh 2159.24096 eV
Virial Ratio : 1.99803316
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0576e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2932e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4934e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.1791e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.5146e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209633 -305.0296
1 2.0000 -11.209077 -305.0145
2 2.0000 -1.022081 -27.8122
3 2.0000 -0.847401 -23.0590
4 2.0000 -0.598562 -16.2877
5 2.0000 -0.598562 -16.2877
6 2.0000 -0.506743 -13.7892
7 2.0000 -0.483613 -13.1598
8 2.0000 -0.483613 -13.1598
9 0.0000 0.241663 6.5760
10 0.0000 0.288103 7.8397
11 0.0000 0.288103 7.8397
12 0.0000 0.301347 8.2001
13 0.0000 0.379170 10.3177
14 0.0000 0.379170 10.3177
15 0.0000 0.408974 11.1287
16 0.0000 0.738466 20.0947
17 0.0000 0.752896 20.4874
18 0.0000 0.752896 20.4874
19 0.0000 0.890394 24.2289
20 0.0000 0.890394 24.2289
21 0.0000 0.957577 26.0570
22 0.0000 1.206321 32.8257
23 0.0000 1.206321 32.8257
24 0.0000 1.227635 33.4056
25 0.0000 1.259389 34.2697
26 0.0000 1.259389 34.2697
27 0.0000 1.267662 34.4948
28 0.0000 1.294628 35.2286
29 0.0000 1.720937 46.8291
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.460610
1 C : -0.460642
2 H : 0.153539
3 H : 0.153539
4 H : 0.153539
5 H : 0.153545
6 H : 0.153545
7 H : 0.153545
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348745 s : 3.348745
pz : 1.085328 p : 3.111866
px : 0.941210
py : 1.085328
1 C s : 3.348750 s : 3.348750
pz : 1.085334 p : 3.111891
px : 0.941223
py : 1.085334
2 H s : 0.846461 s : 0.846461
3 H s : 0.846461 s : 0.846461
4 H s : 0.846461 s : 0.846461
5 H s : 0.846455 s : 0.846455
6 H s : 0.846455 s : 0.846455
7 H s : 0.846455 s : 0.846455
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.319249
1 C : -0.319273
2 H : 0.106418
3 H : 0.106418
4 H : 0.106418
5 H : 0.106422
6 H : 0.106422
7 H : 0.106422
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983228 s : 2.983228
pz : 1.135022 p : 3.336022
px : 1.065978
py : 1.135022
1 C s : 2.983232 s : 2.983232
pz : 1.135026 p : 3.336040
px : 1.065988
py : 1.135026
2 H s : 0.893582 s : 0.893582
3 H s : 0.893582 s : 0.893582
4 H s : 0.893582 s : 0.893582
5 H s : 0.893578 s : 0.893578
6 H s : 0.893578 s : 0.893578
7 H s : 0.893578 s : 0.893578
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4606 6.0000 -0.4606 3.7548 3.7548 0.0000
1 C 6.4606 6.0000 -0.4606 3.7548 3.7548 -0.0000
2 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
3 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
4 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
5 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
6 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
7 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9096 B( 0-C , 2-H ) : 0.9645 B( 0-C , 3-H ) : 0.9645
B( 0-C , 4-H ) : 0.9645 B( 1-C , 5-H ) : 0.9645 B( 1-C , 6-H ) : 0.9645
B( 1-C , 7-H ) : 0.9645
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.331 sec
Sum of individual times .... 2.292 sec ( 98.3%)
Fock matrix formation .... 2.282 sec ( 97.9%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.194579710958
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 -0.00000
Nuclear contribution : 0.00000 -0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00002
Timings for individual modules:
Sum of individual times ... 2.713 sec (= 0.045 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.355 sec (= 0.039 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 960 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -132
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.676493 -0.751321
H 1.922002 0.988910 -0.210199
H 1.922002 -0.312417 0.961521
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.278386099605057 -1.419791601005056
6 H 1.0000 0 1.008 3.632057536502408 1.868768644352687 -0.397219037600356
7 H 1.0000 0 1.008 3.632057536502408 -0.590382544747630 1.817010638605411
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -132.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -132.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3850401955 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.592e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1848887760 0.000000000000 0.00951949 0.00069621 0.0737067 0.7000
1 -79.1867021657 -0.001813389728 0.00862161 0.00066836 0.0608771 0.7000
***Turning on DIIS***
2 -79.1882495409 -0.001547375157 0.02309715 0.00189937 0.0489663 0.0000
3 -79.1941405421 -0.005891001223 0.01040003 0.00101074 0.0165367 0.0000
4 -79.1931073008 0.001033241307 0.00418853 0.00041068 0.0037790 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19359741 -0.0004901098 0.000647 0.000647 0.002215 0.000232
*** Restarting incremental Fock matrix formation ***
6 -79.19342844 0.0001689679 0.000090 0.000118 0.000255 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19342855 Eh -2154.96275 eV
Components:
Nuclear Repulsion : 42.38504020 Eh 1153.35558 eV
Electronic Energy : -121.57846875 Eh -3308.31833 eV
One Electron Energy: -189.24408190 Eh -5149.59327 eV
Two Electron Energy: 67.66561315 Eh 1841.27494 eV
Virial components:
Potential Energy : -158.54757750 Eh -4314.29892 eV
Kinetic Energy : 79.35414895 Eh 2159.33617 eV
Virial Ratio : 1.99797464
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1075e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2844e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5154e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.2317e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.7053e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209197 -305.0178
1 2.0000 -11.208642 -305.0027
2 2.0000 -1.021855 -27.8061
3 2.0000 -0.847159 -23.0524
4 2.0000 -0.598626 -16.2894
5 2.0000 -0.598626 -16.2894
6 2.0000 -0.506517 -13.7830
7 2.0000 -0.482976 -13.1424
8 2.0000 -0.482976 -13.1424
9 0.0000 0.241674 6.5763
10 0.0000 0.282773 7.6946
11 0.0000 0.282773 7.6946
12 0.0000 0.301453 8.2030
13 0.0000 0.390179 10.6173
14 0.0000 0.390179 10.6173
15 0.0000 0.409966 11.1558
16 0.0000 0.738469 20.0948
17 0.0000 0.751369 20.4458
18 0.0000 0.751369 20.4458
19 0.0000 0.903302 24.5801
20 0.0000 0.903302 24.5801
21 0.0000 0.958705 26.0877
22 0.0000 1.199933 32.6518
23 0.0000 1.199933 32.6518
24 0.0000 1.228128 33.4191
25 0.0000 1.258020 34.2325
26 0.0000 1.258020 34.2325
27 0.0000 1.267729 34.4967
28 0.0000 1.289592 35.0916
29 0.0000 1.730156 47.0799
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.463875
1 C : -0.463905
2 H : 0.154627
3 H : 0.154627
4 H : 0.154627
5 H : 0.154632
6 H : 0.154632
7 H : 0.154632
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348510 s : 3.348510
pz : 1.087150 p : 3.115365
px : 0.941065
py : 1.087150
1 C s : 3.348515 s : 3.348515
pz : 1.087156 p : 3.115390
px : 0.941078
py : 1.087156
2 H s : 0.845373 s : 0.845373
3 H s : 0.845373 s : 0.845373
4 H s : 0.845373 s : 0.845373
5 H s : 0.845368 s : 0.845368
6 H s : 0.845368 s : 0.845368
7 H s : 0.845368 s : 0.845368
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.320975
1 C : -0.320998
2 H : 0.106994
3 H : 0.106994
4 H : 0.106994
5 H : 0.106997
6 H : 0.106997
7 H : 0.106997
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983183 s : 2.983183
pz : 1.136020 p : 3.337792
px : 1.065753
py : 1.136020
1 C s : 2.983188 s : 2.983188
pz : 1.136024 p : 3.337811
px : 1.065763
py : 1.136024
2 H s : 0.893006 s : 0.893006
3 H s : 0.893006 s : 0.893006
4 H s : 0.893006 s : 0.893006
5 H s : 0.893003 s : 0.893003
6 H s : 0.893003 s : 0.893003
7 H s : 0.893003 s : 0.893003
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4639 6.0000 -0.4639 3.7508 3.7508 -0.0000
1 C 6.4639 6.0000 -0.4639 3.7508 3.7508 0.0000
2 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
3 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
4 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
5 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
6 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
7 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9031 B( 0-C , 2-H ) : 0.9657 B( 0-C , 3-H ) : 0.9657
B( 0-C , 4-H ) : 0.9657 B( 1-C , 5-H ) : 0.9657 B( 1-C , 6-H ) : 0.9657
B( 1-C , 7-H ) : 0.9657
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.389 sec
Sum of individual times .... 2.327 sec ( 97.4%)
Fock matrix formation .... 2.316 sec ( 96.9%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.193428553474
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.777 sec (= 0.046 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.414 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 17 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -120
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.505501 -0.875554
H 1.922002 1.011003 -0.000000
H 1.922002 -0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -0.955259023766319 -1.654557163551912
6 H 1.0000 0 1.008 3.632057536502408 1.910518047532640 -0.000000000000000
7 H 1.0000 0 1.008 3.632057536502408 -0.955259023766321 1.654557163551911
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -120.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -120.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3856398099 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.553e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1844115490 0.000000000000 0.00975867 0.00069603 0.0737216 0.7000
1 -79.1862308703 -0.001819321314 0.00886306 0.00066991 0.0608946 0.7000
***Turning on DIIS***
2 -79.1877840374 -0.001553167065 0.02377577 0.00190656 0.0489854 0.0000
3 -79.1938187158 -0.006034678423 0.01070530 0.00101719 0.0165576 0.0000
4 -79.1927118557 0.001106860110 0.00430154 0.00041306 0.0037866 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19318606 -0.0004742092 0.000687 0.000687 0.002279 0.000234
*** Restarting incremental Fock matrix formation ***
6 -79.19298759 0.0001984748 0.000076 0.000100 0.000262 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19298770 Eh -2154.95075 eV
Components:
Nuclear Repulsion : 42.38563981 Eh 1153.37190 eV
Electronic Energy : -121.57862751 Eh -3308.32265 eV
One Electron Energy: -189.24648385 Eh -5149.65863 eV
Two Electron Energy: 67.66785634 Eh 1841.33598 eV
Virial components:
Potential Energy : -158.54847436 Eh -4314.32332 eV
Kinetic Energy : 79.35548665 Eh 2159.37257 eV
Virial Ratio : 1.99795227
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1250e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.3039e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5202e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.7690e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.7595e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209028 -305.0132
1 2.0000 -11.208475 -304.9981
2 2.0000 -1.021767 -27.8037
3 2.0000 -0.847065 -23.0498
4 2.0000 -0.598649 -16.2901
5 2.0000 -0.598649 -16.2901
6 2.0000 -0.506429 -13.7806
7 2.0000 -0.482732 -13.1358
8 2.0000 -0.482732 -13.1358
9 0.0000 0.241678 6.5764
10 0.0000 0.280985 7.6460
11 0.0000 0.280985 7.6460
12 0.0000 0.301491 8.2040
13 0.0000 0.394182 10.7263
14 0.0000 0.394182 10.7263
15 0.0000 0.410351 11.1662
16 0.0000 0.738471 20.0948
17 0.0000 0.750793 20.4301
18 0.0000 0.750793 20.4301
19 0.0000 0.908606 24.7244
20 0.0000 0.908606 24.7244
21 0.0000 0.959138 26.0995
22 0.0000 1.197076 32.5741
23 0.0000 1.197076 32.5741
24 0.0000 1.228221 33.4216
25 0.0000 1.257626 34.2217
26 0.0000 1.257626 34.2217
27 0.0000 1.267747 34.4971
28 0.0000 1.287812 35.0431
29 0.0000 1.733828 47.1799
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.465150
1 C : -0.465178
2 H : 0.155052
3 H : 0.155052
4 H : 0.155052
5 H : 0.155057
6 H : 0.155057
7 H : 0.155057
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348426 s : 3.348426
pz : 1.087858 p : 3.116725
px : 0.941009
py : 1.087858
1 C s : 3.348431 s : 3.348431
pz : 1.087863 p : 3.116747
px : 0.941021
py : 1.087863
2 H s : 0.844948 s : 0.844948
3 H s : 0.844948 s : 0.844948
4 H s : 0.844948 s : 0.844948
5 H s : 0.844943 s : 0.844943
6 H s : 0.844943 s : 0.844943
7 H s : 0.844943 s : 0.844943
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.321637
1 C : -0.321661
2 H : 0.107214
3 H : 0.107214
4 H : 0.107214
5 H : 0.107218
6 H : 0.107218
7 H : 0.107218
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983165 s : 2.983165
pz : 1.136403 p : 3.338472
px : 1.065666
py : 1.136403
1 C s : 2.983170 s : 2.983170
pz : 1.136407 p : 3.338490
px : 1.065676
py : 1.136407
2 H s : 0.892786 s : 0.892786
3 H s : 0.892786 s : 0.892786
4 H s : 0.892786 s : 0.892786
5 H s : 0.892782 s : 0.892782
6 H s : 0.892782 s : 0.892782
7 H s : 0.892782 s : 0.892782
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4652 6.0000 -0.4652 3.7492 3.7492 -0.0000
1 C 6.4652 6.0000 -0.4652 3.7492 3.7492 0.0000
2 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
3 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
4 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
5 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
6 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
7 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9007 B( 0-C , 2-H ) : 0.9661 B( 0-C , 3-H ) : 0.9661
B( 0-C , 4-H ) : 0.9661 B( 1-C , 5-H ) : 0.9661 B( 1-C , 6-H ) : 0.9661
B( 1-C , 7-H ) : 0.9661
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.418 sec
Sum of individual times .... 2.372 sec ( 98.1%)
Fock matrix formation .... 2.360 sec ( 97.6%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.192987702649
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.802 sec (= 0.047 min)
GTO integral calculation ... 0.356 sec (= 0.006 min) 12.7 %
SCF iterations ... 2.446 sec (= 0.041 min) 87.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 64 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -108
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.312417 -0.961521
H 1.922002 0.988910 0.210199
H 1.922002 -0.676493 0.751321
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -0.590382544747629 -1.817010638605411
6 H 1.0000 0 1.008 3.632057536502408 1.868768644352686 0.397219037600355
7 H 1.0000 0 1.008 3.632057536502408 -1.278386099605058 1.419791601005055
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -108.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -108.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3850401955 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.592e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1848611818 0.000000000000 0.00971192 0.00069552 0.0736973 0.7000
1 -79.1866791423 -0.001817960558 0.00880461 0.00066940 0.0608729 0.7000
***Turning on DIIS***
2 -79.1882309986 -0.001551856238 0.02359873 0.00190495 0.0489663 0.0000
3 -79.1944015030 -0.006170504462 0.01053078 0.00101577 0.0165459 0.0000
4 -79.1932058844 0.001195618639 0.00421334 0.00041250 0.0037834 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19365464 -0.0004487568 0.000696 0.000696 0.002231 0.000233
*** Restarting incremental Fock matrix formation ***
6 -79.19342844 0.0002261973 0.000090 0.000118 0.000257 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19342855 Eh -2154.96275 eV
Components:
Nuclear Repulsion : 42.38504020 Eh 1153.35558 eV
Electronic Energy : -121.57846875 Eh -3308.31833 eV
One Electron Energy: -189.24407947 Eh -5149.59320 eV
Two Electron Energy: 67.66561073 Eh 1841.27488 eV
Virial components:
Potential Energy : -158.54757564 Eh -4314.29887 eV
Kinetic Energy : 79.35414708 Eh 2159.33612 eV
Virial Ratio : 1.99797467
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0908e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2554e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5024e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.1466e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.5335e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209195 -305.0177
1 2.0000 -11.208640 -305.0026
2 2.0000 -1.021853 -27.8060
3 2.0000 -0.847157 -23.0523
4 2.0000 -0.598625 -16.2894
5 2.0000 -0.598625 -16.2894
6 2.0000 -0.506515 -13.7830
7 2.0000 -0.482975 -13.1424
8 2.0000 -0.482975 -13.1424
9 0.0000 0.241675 6.5763
10 0.0000 0.282773 7.6947
11 0.0000 0.282773 7.6947
12 0.0000 0.301454 8.2030
13 0.0000 0.390180 10.6173
14 0.0000 0.390180 10.6173
15 0.0000 0.409968 11.1558
16 0.0000 0.738470 20.0948
17 0.0000 0.751370 20.4458
18 0.0000 0.751370 20.4458
19 0.0000 0.903303 24.5801
20 0.0000 0.903303 24.5801
21 0.0000 0.958707 26.0877
22 0.0000 1.199934 32.6519
23 0.0000 1.199934 32.6519
24 0.0000 1.228129 33.4191
25 0.0000 1.258021 34.2325
26 0.0000 1.258021 34.2325
27 0.0000 1.267730 34.4967
28 0.0000 1.289593 35.0916
29 0.0000 1.730157 47.0800
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.463878
1 C : -0.463902
2 H : 0.154628
3 H : 0.154628
4 H : 0.154628
5 H : 0.154632
6 H : 0.154632
7 H : 0.154632
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348509 s : 3.348509
pz : 1.087151 p : 3.115368
px : 0.941066
py : 1.087151
1 C s : 3.348515 s : 3.348515
pz : 1.087154 p : 3.115387
px : 0.941078
py : 1.087154
2 H s : 0.845372 s : 0.845372
3 H s : 0.845372 s : 0.845372
4 H s : 0.845372 s : 0.845372
5 H s : 0.845368 s : 0.845368
6 H s : 0.845368 s : 0.845368
7 H s : 0.845368 s : 0.845368
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.320975
1 C : -0.320997
2 H : 0.106994
3 H : 0.106994
4 H : 0.106994
5 H : 0.106997
6 H : 0.106997
7 H : 0.106997
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983183 s : 2.983183
pz : 1.136020 p : 3.337793
px : 1.065753
py : 1.136020
1 C s : 2.983188 s : 2.983188
pz : 1.136023 p : 3.337810
px : 1.065763
py : 1.136023
2 H s : 0.893006 s : 0.893006
3 H s : 0.893006 s : 0.893006
4 H s : 0.893006 s : 0.893006
5 H s : 0.893003 s : 0.893003
6 H s : 0.893003 s : 0.893003
7 H s : 0.893003 s : 0.893003
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4639 6.0000 -0.4639 3.7508 3.7508 -0.0000
1 C 6.4639 6.0000 -0.4639 3.7508 3.7508 0.0000
2 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
3 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
4 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
5 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
6 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
7 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9031 B( 0-C , 2-H ) : 0.9657 B( 0-C , 3-H ) : 0.9657
B( 0-C , 4-H ) : 0.9657 B( 1-C , 5-H ) : 0.9657 B( 1-C , 6-H ) : 0.9657
B( 1-C , 7-H ) : 0.9657
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.328 sec
Sum of individual times .... 2.286 sec ( 98.2%)
Fock matrix formation .... 2.276 sec ( 97.8%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.193428552912
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.713 sec (= 0.045 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.354 sec (= 0.039 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 961 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -96
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.105679 -1.005464
H 1.922002 0.923597 0.411212
H 1.922002 -0.817918 0.594252
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -0.199703515553705 -1.900052029767454
6 H 1.0000 0 1.008 3.632057536502408 1.745345084067654 0.777077697189157
7 H 1.0000 0 1.008 3.632057536502408 -1.545641568513949 1.122974332578295
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -96.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -96.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3834747760 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.692e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1860626590 0.000000000000 0.00959781 0.00069496 0.0736447 0.7000
1 -79.1878725439 -0.001809884860 0.00872300 0.00066711 0.0608217 0.7000
***Turning on DIIS***
2 -79.1894165356 -0.001543991734 0.02340576 0.00189534 0.0489174 0.0000
3 -79.1956525521 -0.006236016500 0.01052647 0.00100692 0.0165067 0.0000
4 -79.1943961870 0.001256365102 0.00423675 0.00040913 0.0037707 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19481938 -0.0004231904 0.000700 0.000700 0.002240 0.000231
*** Restarting incremental Fock matrix formation ***
6 -79.19457961 0.0002397703 0.000093 0.000120 0.000261 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19457971 Eh -2154.99407 eV
Components:
Nuclear Repulsion : 42.38347478 Eh 1153.31298 eV
Electronic Energy : -121.57805449 Eh -3308.30705 eV
One Electron Energy: -189.23782912 Eh -5149.42312 eV
Two Electron Energy: 67.65977463 Eh 1841.11607 eV
Virial components:
Potential Energy : -158.54522651 Eh -4314.23494 eV
Kinetic Energy : 79.35064680 Eh 2159.24087 eV
Virial Ratio : 1.99803320
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0243e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2822e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4709e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.0023e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.1922e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209630 -305.0295
1 2.0000 -11.209074 -305.0144
2 2.0000 -1.022078 -27.8122
3 2.0000 -0.847399 -23.0589
4 2.0000 -0.598560 -16.2876
5 2.0000 -0.598560 -16.2876
6 2.0000 -0.506739 -13.7891
7 2.0000 -0.483612 -13.1598
8 2.0000 -0.483612 -13.1598
9 0.0000 0.241665 6.5760
10 0.0000 0.288103 7.8397
11 0.0000 0.288103 7.8397
12 0.0000 0.301348 8.2001
13 0.0000 0.379172 10.3178
14 0.0000 0.379172 10.3178
15 0.0000 0.408975 11.1288
16 0.0000 0.738468 20.0947
17 0.0000 0.752898 20.4874
18 0.0000 0.752898 20.4874
19 0.0000 0.890395 24.2289
20 0.0000 0.890395 24.2289
21 0.0000 0.957580 26.0571
22 0.0000 1.206322 32.8257
23 0.0000 1.206322 32.8257
24 0.0000 1.227636 33.4057
25 0.0000 1.259390 34.2698
26 0.0000 1.259390 34.2698
27 0.0000 1.267664 34.4949
28 0.0000 1.294630 35.2287
29 0.0000 1.720939 46.8291
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.460615
1 C : -0.460636
2 H : 0.153540
3 H : 0.153540
4 H : 0.153540
5 H : 0.153544
6 H : 0.153544
7 H : 0.153544
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348745 s : 3.348745
pz : 1.085330 p : 3.111871
px : 0.941211
py : 1.085330
1 C s : 3.348750 s : 3.348750
pz : 1.085332 p : 3.111887
px : 0.941222
py : 1.085332
2 H s : 0.846460 s : 0.846460
3 H s : 0.846460 s : 0.846460
4 H s : 0.846460 s : 0.846460
5 H s : 0.846456 s : 0.846456
6 H s : 0.846456 s : 0.846456
7 H s : 0.846456 s : 0.846456
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.319250
1 C : -0.319271
2 H : 0.106418
3 H : 0.106418
4 H : 0.106418
5 H : 0.106422
6 H : 0.106422
7 H : 0.106422
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983227 s : 2.983227
pz : 1.135023 p : 3.336023
px : 1.065978
py : 1.135023
1 C s : 2.983232 s : 2.983232
pz : 1.135026 p : 3.336038
px : 1.065987
py : 1.135026
2 H s : 0.893582 s : 0.893582
3 H s : 0.893582 s : 0.893582
4 H s : 0.893582 s : 0.893582
5 H s : 0.893578 s : 0.893578
6 H s : 0.893578 s : 0.893578
7 H s : 0.893578 s : 0.893578
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4606 6.0000 -0.4606 3.7548 3.7548 -0.0000
1 C 6.4606 6.0000 -0.4606 3.7548 3.7548 -0.0000
2 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
3 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
4 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
5 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
6 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
7 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9096 B( 0-C , 2-H ) : 0.9645 B( 0-C , 3-H ) : 0.9645
B( 0-C , 4-H ) : 0.9645 B( 1-C , 5-H ) : 0.9645 B( 1-C , 6-H ) : 0.9645
B( 1-C , 7-H ) : 0.9645
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.366 sec
Sum of individual times .... 2.319 sec ( 98.0%)
Fock matrix formation .... 2.307 sec ( 97.5%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.004 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.194579709509
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.752 sec (= 0.046 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.393 sec (= 0.040 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 0 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -84
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.105679 -1.005464
H 1.922002 0.817918 0.594252
H 1.922002 -0.923597 0.411212
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 0.199703515553705 -1.900052029767454
6 H 1.0000 0 1.008 3.632057536502408 1.545641568513949 1.122974332578295
7 H 1.0000 0 1.008 3.632057536502408 -1.745345084067654 0.777077697189158
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -84.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -84.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3815485411 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.812e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1875523463 0.000000000000 0.00975509 0.00069262 0.0735825 0.7000
1 -79.1893503820 -0.001798035642 0.00884639 0.00066224 0.0607595 0.7000
***Turning on DIIS***
2 -79.1908828707 -0.001532488744 0.02370928 0.00187705 0.0488567 0.0000
3 -79.1970845218 -0.006201651099 0.01053867 0.00099293 0.0164550 0.0000
4 -79.1958229920 0.001261529834 0.00421307 0.00040404 0.0037533 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19623023 -0.0004072389 0.000548 0.000548 0.002220 0.000228
*** Restarting incremental Fock matrix formation ***
6 -79.19599641 0.0002338168 0.000084 0.000107 0.000264 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19599651 Eh -2155.03262 eV
Components:
Nuclear Repulsion : 42.38154854 Eh 1153.26057 eV
Electronic Energy : -121.57754505 Eh -3308.29319 eV
One Electron Energy: -189.23018775 Eh -5149.21519 eV
Two Electron Energy: 67.65264270 Eh 1840.92200 eV
Virial components:
Potential Energy : -158.54232827 Eh -4314.15608 eV
Kinetic Energy : 79.34633176 Eh 2159.12345 eV
Virial Ratio : 1.99810533
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.5851e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2593e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4430e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.6042e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.2879e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210164 -305.0441
1 2.0000 -11.209605 -305.0289
2 2.0000 -1.022352 -27.8196
3 2.0000 -0.847694 -23.0669
4 2.0000 -0.598476 -16.2854
5 2.0000 -0.598476 -16.2854
6 2.0000 -0.507013 -13.7965
7 2.0000 -0.484395 -13.1810
8 2.0000 -0.484395 -13.1810
9 0.0000 0.241642 6.5754
10 0.0000 0.296781 8.0758
11 0.0000 0.296781 8.0758
12 0.0000 0.301206 8.1962
13 0.0000 0.363708 9.8970
14 0.0000 0.363708 9.8970
15 0.0000 0.407774 11.0961
16 0.0000 0.738470 20.0948
17 0.0000 0.754840 20.5402
18 0.0000 0.754840 20.5402
19 0.0000 0.876035 23.8381
20 0.0000 0.876035 23.8381
21 0.0000 0.956193 26.0193
22 0.0000 1.212284 32.9879
23 0.0000 1.212284 32.9879
24 0.0000 1.226612 33.3778
25 0.0000 1.261805 34.3355
26 0.0000 1.261805 34.3355
27 0.0000 1.267537 34.4914
28 0.0000 1.301526 35.4163
29 0.0000 1.710296 46.5395
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.456723
1 C : -0.456743
2 H : 0.152243
3 H : 0.152243
4 H : 0.152243
5 H : 0.152246
6 H : 0.152246
7 H : 0.152246
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349066 s : 3.349066
pz : 1.083138 p : 3.107657
px : 0.941382
py : 1.083138
1 C s : 3.349071 s : 3.349071
pz : 1.083140 p : 3.107672
px : 0.941392
py : 1.083140
2 H s : 0.847757 s : 0.847757
3 H s : 0.847757 s : 0.847757
4 H s : 0.847757 s : 0.847757
5 H s : 0.847754 s : 0.847754
6 H s : 0.847754 s : 0.847754
7 H s : 0.847754 s : 0.847754
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317137
1 C : -0.317156
2 H : 0.105714
3 H : 0.105714
4 H : 0.105714
5 H : 0.105717
6 H : 0.105717
7 H : 0.105717
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983281 s : 2.983281
pz : 1.133801 p : 3.333856
px : 1.066253
py : 1.133801
1 C s : 2.983286 s : 2.983286
pz : 1.133804 p : 3.333870
px : 1.066262
py : 1.133804
2 H s : 0.894286 s : 0.894286
3 H s : 0.894286 s : 0.894286
4 H s : 0.894286 s : 0.894286
5 H s : 0.894283 s : 0.894283
6 H s : 0.894283 s : 0.894283
7 H s : 0.894283 s : 0.894283
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
1 C 6.4567 6.0000 -0.4567 3.7596 3.7596 0.0000
2 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
3 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
4 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
5 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
6 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
7 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9174 B( 0-C , 2-H ) : 0.9631 B( 0-C , 3-H ) : 0.9631
B( 0-C , 4-H ) : 0.9631 B( 1-C , 5-H ) : 0.9631 B( 1-C , 6-H ) : 0.9631
B( 1-C , 7-H ) : 0.9631
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.353 sec
Sum of individual times .... 2.295 sec ( 97.5%)
Fock matrix formation .... 2.285 sec ( 97.1%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195996509904
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.744 sec (= 0.046 min)
GTO integral calculation ... 0.366 sec (= 0.006 min) 13.3 %
SCF iterations ... 2.378 sec (= 0.040 min) 86.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 997 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -72
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.312417 -0.961521
H 1.922002 0.676493 0.751321
H 1.922002 -0.988910 0.210199
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 0.590382544747629 -1.817010638605411
6 H 1.0000 0 1.008 3.632057536502408 1.278386099605057 1.419791601005055
7 H 1.0000 0 1.008 3.632057536502408 -1.868768644352687 0.397219037600355
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -72.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -72.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3799971947 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.907e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1887613559 0.000000000000 0.00948832 0.00068846 0.0735318 0.7000
1 -79.1905481976 -0.001786841710 0.00858591 0.00065580 0.0607081 0.7000
***Turning on DIIS***
2 -79.1920698785 -0.001521680873 0.02298512 0.00185489 0.0488059 0.0000
3 -79.1981583440 -0.006088465509 0.01016115 0.00097871 0.0164105 0.0000
4 -79.1969426152 0.001215728794 0.00408633 0.00039915 0.0037380 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19734991 -0.0004072930 0.000478 0.000478 0.002148 0.000225
*** Restarting incremental Fock matrix formation ***
6 -79.19713761 0.0002123016 0.000065 0.000083 0.000260 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19713770 Eh -2155.06368 eV
Components:
Nuclear Repulsion : 42.37999719 Eh 1153.21835 eV
Electronic Energy : -121.57713489 Eh -3308.28203 eV
One Electron Energy: -189.22407369 Eh -5149.04882 eV
Two Electron Energy: 67.64693880 Eh 1840.76679 eV
Virial components:
Potential Energy : -158.53998875 Eh -4314.09242 eV
Kinetic Energy : 79.34285105 Eh 2159.02874 eV
Virial Ratio : 1.99816350
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.2386e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2590e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4310e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.9121e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.8371e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210593 -305.0558
1 2.0000 -11.210032 -305.0405
2 2.0000 -1.022571 -27.8256
3 2.0000 -0.847930 -23.0734
4 2.0000 -0.598406 -16.2835
5 2.0000 -0.598406 -16.2835
6 2.0000 -0.507232 -13.8025
7 2.0000 -0.485024 -13.1982
8 2.0000 -0.485024 -13.1982
9 0.0000 0.241617 6.5747
10 0.0000 0.301080 8.1928
11 0.0000 0.307965 8.3802
12 0.0000 0.307965 8.3802
13 0.0000 0.347215 9.4482
14 0.0000 0.347215 9.4482
15 0.0000 0.406822 11.0702
16 0.0000 0.738473 20.0949
17 0.0000 0.756474 20.5847
18 0.0000 0.756474 20.5847
19 0.0000 0.865434 23.5496
20 0.0000 0.865434 23.5496
21 0.0000 0.955076 25.9889
22 0.0000 1.215763 33.0826
23 0.0000 1.215763 33.0826
24 0.0000 1.225523 33.3482
25 0.0000 1.264340 34.4044
26 0.0000 1.264340 34.4044
27 0.0000 1.267397 34.4876
28 0.0000 1.307582 35.5811
29 0.0000 1.702259 46.3208
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453685
1 C : -0.453705
2 H : 0.151230
3 H : 0.151230
4 H : 0.151230
5 H : 0.151233
6 H : 0.151233
7 H : 0.151233
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349352 s : 3.349352
pz : 1.081410 p : 3.104333
px : 0.941513
py : 1.081410
1 C s : 3.349357 s : 3.349357
pz : 1.081413 p : 3.104349
px : 0.941523
py : 1.081413
2 H s : 0.848770 s : 0.848770
3 H s : 0.848770 s : 0.848770
4 H s : 0.848770 s : 0.848770
5 H s : 0.848767 s : 0.848767
6 H s : 0.848767 s : 0.848767
7 H s : 0.848767 s : 0.848767
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315443
1 C : -0.315462
2 H : 0.105149
3 H : 0.105149
4 H : 0.105149
5 H : 0.105152
6 H : 0.105152
7 H : 0.105152
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983324 s : 2.983324
pz : 1.132823 p : 3.332119
px : 1.066472
py : 1.132823
1 C s : 2.983328 s : 2.983328
pz : 1.132826 p : 3.332134
px : 1.066481
py : 1.132826
2 H s : 0.894851 s : 0.894851
3 H s : 0.894851 s : 0.894851
4 H s : 0.894851 s : 0.894851
5 H s : 0.894848 s : 0.894848
6 H s : 0.894848 s : 0.894848
7 H s : 0.894848 s : 0.894848
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
1 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
2 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
3 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
4 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
5 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
6 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
7 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9236 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9620
B( 0-C , 4-H ) : 0.9620 B( 1-C , 5-H ) : 0.9620 B( 1-C , 6-H ) : 0.9620
B( 1-C , 7-H ) : 0.9620
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.328 sec
Sum of individual times .... 2.289 sec ( 98.3%)
Fock matrix formation .... 2.279 sec ( 97.9%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197137698941
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.711 sec (= 0.045 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.353 sec (= 0.039 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 961 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -60
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
H 1.922002 -1.011003 -0.000000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 -1.654557163551912
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 -0.000000000000001
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -60.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -60.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3794062781 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.943e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1892328924 0.000000000000 0.00969557 0.00068519 0.0735122 0.7000
1 -79.1910135288 -0.001780636404 0.00879570 0.00065122 0.0606871 0.7000
***Turning on DIIS***
2 -79.1925292536 -0.001515724749 0.02357384 0.00183987 0.0487841 0.0000
3 -79.1984776631 -0.005948409485 0.01044248 0.00097041 0.0163896 0.0000
4 -79.1973334380 0.001144225104 0.00417293 0.00039649 0.0037304 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19775687 -0.0004234276 0.000642 0.000642 0.002189 0.000224
*** Restarting incremental Fock matrix formation ***
6 -79.19757230 0.0001845642 0.000074 0.000092 0.000268 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757239 Eh -2155.07551 eV
Components:
Nuclear Repulsion : 42.37940628 Eh 1153.20227 eV
Electronic Energy : -121.57697867 Eh -3308.27778 eV
One Electron Energy: -189.22175518 Eh -5148.98573 eV
Two Electron Energy: 67.64477651 Eh 1840.70795 eV
Virial components:
Potential Energy : -158.53909724 Eh -4314.06816 eV
Kinetic Energy : 79.34152485 Eh 2158.99265 eV
Virial Ratio : 1.99818566
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.1504e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2802e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4343e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.4107e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.7281e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210757 -305.0602
1 2.0000 -11.210195 -305.0449
2 2.0000 -1.022655 -27.8279
3 2.0000 -0.848020 -23.0758
4 2.0000 -0.598379 -16.2827
5 2.0000 -0.598379 -16.2827
6 2.0000 -0.507315 -13.8048
7 2.0000 -0.485264 -13.2047
8 2.0000 -0.485264 -13.2047
9 0.0000 0.241605 6.5744
10 0.0000 0.301030 8.1914
11 0.0000 0.315978 8.5982
12 0.0000 0.315978 8.5982
13 0.0000 0.337216 9.1761
14 0.0000 0.337216 9.1761
15 0.0000 0.406463 11.0604
16 0.0000 0.738475 20.0949
17 0.0000 0.757118 20.6022
18 0.0000 0.757118 20.6022
19 0.0000 0.861582 23.4448
20 0.0000 0.861582 23.4448
21 0.0000 0.954650 25.9774
22 0.0000 1.216816 33.1112
23 0.0000 1.216816 33.1112
24 0.0000 1.225056 33.3355
25 0.0000 1.265434 34.4342
26 0.0000 1.265434 34.4342
27 0.0000 1.267335 34.4859
28 0.0000 1.309996 35.6468
29 0.0000 1.699318 46.2408
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452548
1 C : -0.452572
2 H : 0.150851
3 H : 0.150851
4 H : 0.150851
5 H : 0.150855
6 H : 0.150855
7 H : 0.150855
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349467 s : 3.349467
pz : 1.080760 p : 3.103081
px : 0.941560
py : 1.080760
1 C s : 3.349472 s : 3.349472
pz : 1.080765 p : 3.103100
px : 0.941571
py : 1.080765
2 H s : 0.849149 s : 0.849149
3 H s : 0.849149 s : 0.849149
4 H s : 0.849149 s : 0.849149
5 H s : 0.849145 s : 0.849145
6 H s : 0.849145 s : 0.849145
7 H s : 0.849145 s : 0.849145
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314799
1 C : -0.314819
2 H : 0.104935
3 H : 0.104935
4 H : 0.104935
5 H : 0.104938
6 H : 0.104938
7 H : 0.104938
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983340 s : 2.983340
pz : 1.132452 p : 3.331459
px : 1.066555
py : 1.132452
1 C s : 2.983344 s : 2.983344
pz : 1.132455 p : 3.331475
px : 1.066564
py : 1.132455
2 H s : 0.895065 s : 0.895065
3 H s : 0.895065 s : 0.895065
4 H s : 0.895065 s : 0.895065
5 H s : 0.895062 s : 0.895062
6 H s : 0.895062 s : 0.895062
7 H s : 0.895062 s : 0.895062
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4525 6.0000 -0.4525 3.7647 3.7647 -0.0000
1 C 6.4526 6.0000 -0.4526 3.7647 3.7647 0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
3 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
4 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
5 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.351 sec
Sum of individual times .... 2.300 sec ( 97.9%)
Fock matrix formation .... 2.290 sec ( 97.4%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197572392766
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.738 sec (= 0.046 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.379 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 26 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -48
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.676493 -0.751321
H 1.922002 0.312417 0.961521
H 1.922002 -0.988910 -0.210199
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.278386099605057 -1.419791601005056
6 H 1.0000 0 1.008 3.632057536502408 0.590382544747630 1.817010638605411
7 H 1.0000 0 1.008 3.632057536502408 -1.868768644352687 -0.397219037600356
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -48.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -48.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3799971947 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.907e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1887898961 0.000000000000 0.00965691 0.00068552 0.0735334 0.7000
1 -79.1905717969 -0.001781900781 0.00874573 0.00065156 0.0607061 0.7000
***Turning on DIIS***
2 -79.1920887518 -0.001516954853 0.02342171 0.00184114 0.0488010 0.0000
3 -79.1979215028 -0.005832751045 0.01028036 0.00097202 0.0164004 0.0000
4 -79.1968485746 0.001072928237 0.00409082 0.00039719 0.0037336 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19729786 -0.0004492862 0.000557 0.000557 0.002146 0.000224
*** Restarting incremental Fock matrix formation ***
6 -79.19713761 0.0001602555 0.000067 0.000085 0.000266 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19713770 Eh -2155.06368 eV
Components:
Nuclear Repulsion : 42.37999719 Eh 1153.21835 eV
Electronic Energy : -121.57713489 Eh -3308.28203 eV
One Electron Energy: -189.22407649 Eh -5149.04889 eV
Two Electron Energy: 67.64694160 Eh 1840.76686 eV
Virial components:
Potential Energy : -158.53999107 Eh -4314.09248 eV
Kinetic Energy : 79.34285337 Eh 2159.02880 eV
Virial Ratio : 1.99816347
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.3805e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2542e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4470e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.1404e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2682e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210595 -305.0558
1 2.0000 -11.210034 -305.0405
2 2.0000 -1.022573 -27.8256
3 2.0000 -0.847931 -23.0734
4 2.0000 -0.598407 -16.2835
5 2.0000 -0.598407 -16.2835
6 2.0000 -0.507234 -13.8025
7 2.0000 -0.485025 -13.1982
8 2.0000 -0.485025 -13.1982
9 0.0000 0.241616 6.5747
10 0.0000 0.301079 8.1928
11 0.0000 0.307966 8.3802
12 0.0000 0.307966 8.3802
13 0.0000 0.347213 9.4482
14 0.0000 0.347213 9.4482
15 0.0000 0.406821 11.0702
16 0.0000 0.738472 20.0948
17 0.0000 0.756473 20.5847
18 0.0000 0.756473 20.5847
19 0.0000 0.865433 23.5496
20 0.0000 0.865433 23.5496
21 0.0000 0.955074 25.9889
22 0.0000 1.215762 33.0826
23 0.0000 1.215762 33.0826
24 0.0000 1.225522 33.3481
25 0.0000 1.264339 34.4044
26 0.0000 1.264339 34.4044
27 0.0000 1.267396 34.4876
28 0.0000 1.307580 35.5811
29 0.0000 1.702258 46.3208
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453681
1 C : -0.453709
2 H : 0.151229
3 H : 0.151229
4 H : 0.151229
5 H : 0.151234
6 H : 0.151234
7 H : 0.151234
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349352 s : 3.349352
pz : 1.081409 p : 3.104329
px : 0.941512
py : 1.081409
1 C s : 3.349357 s : 3.349357
pz : 1.081414 p : 3.104352
px : 0.941524
py : 1.081414
2 H s : 0.848771 s : 0.848771
3 H s : 0.848771 s : 0.848771
4 H s : 0.848771 s : 0.848771
5 H s : 0.848766 s : 0.848766
6 H s : 0.848766 s : 0.848766
7 H s : 0.848766 s : 0.848766
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315442
1 C : -0.315463
2 H : 0.105149
3 H : 0.105149
4 H : 0.105149
5 H : 0.105153
6 H : 0.105153
7 H : 0.105153
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983324 s : 2.983324
pz : 1.132823 p : 3.332118
px : 1.066472
py : 1.132823
1 C s : 2.983328 s : 2.983328
pz : 1.132827 p : 3.332135
px : 1.066481
py : 1.132827
2 H s : 0.894851 s : 0.894851
3 H s : 0.894851 s : 0.894851
4 H s : 0.894851 s : 0.894851
5 H s : 0.894847 s : 0.894847
6 H s : 0.894847 s : 0.894847
7 H s : 0.894847 s : 0.894847
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
1 C 6.4537 6.0000 -0.4537 3.7633 3.7633 0.0000
2 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
3 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
4 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
5 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
6 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
7 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9236 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9620
B( 0-C , 4-H ) : 0.9620 B( 1-C , 5-H ) : 0.9620 B( 1-C , 6-H ) : 0.9620
B( 1-C , 7-H ) : 0.9620
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.337 sec
Sum of individual times .... 2.287 sec ( 97.8%)
Fock matrix formation .... 2.277 sec ( 97.4%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197137699058
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.721 sec (= 0.045 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.363 sec (= 0.039 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 974 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -36
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.817918 -0.594252
H 1.922002 0.105679 1.005464
H 1.922002 -0.923597 -0.411212
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.545641568513949 -1.122974332578296
6 H 1.0000 0 1.008 3.632057536502408 0.199703515553705 1.900052029767454
7 H 1.0000 0 1.008 3.632057536502408 -1.745345084067653 -0.777077697189158
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -36.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -36.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3815485411 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.812e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1875982145 0.000000000000 0.00957981 0.00068942 0.0735888 0.7000
1 -79.1893884035 -0.001790189016 0.00869995 0.00065677 0.0607592 0.7000
***Turning on DIIS***
2 -79.1909133366 -0.001524933084 0.02333049 0.00185836 0.0488511 0.0000
3 -79.1966894075 -0.005776070988 0.01043855 0.00098283 0.0164391 0.0000
4 -79.1956685628 0.001020844696 0.00418362 0.00040092 0.0037462 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19614343 -0.0004748656 0.000689 0.000689 0.002200 0.000226
*** Restarting incremental Fock matrix formation ***
6 -79.19599641 0.0001470164 0.000071 0.000091 0.000264 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19599651 Eh -2155.03262 eV
Components:
Nuclear Repulsion : 42.38154854 Eh 1153.26057 eV
Electronic Energy : -121.57754505 Eh -3308.29319 eV
One Electron Energy: -189.23019203 Eh -5149.21531 eV
Two Electron Energy: 67.65264698 Eh 1840.92211 eV
Virial components:
Potential Energy : -158.54233180 Eh -4314.15618 eV
Kinetic Energy : 79.34633529 Eh 2159.12355 eV
Virial Ratio : 1.99810528
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.9388e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2896e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4674e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.2705e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.6224e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210168 -305.0442
1 2.0000 -11.209608 -305.0290
2 2.0000 -1.022355 -27.8197
3 2.0000 -0.847696 -23.0670
4 2.0000 -0.598478 -16.2854
5 2.0000 -0.598478 -16.2854
6 2.0000 -0.507017 -13.7966
7 2.0000 -0.484396 -13.1811
8 2.0000 -0.484396 -13.1811
9 0.0000 0.241641 6.5754
10 0.0000 0.296781 8.0758
11 0.0000 0.296781 8.0758
12 0.0000 0.301205 8.1962
13 0.0000 0.363706 9.8969
14 0.0000 0.363706 9.8969
15 0.0000 0.407772 11.0960
16 0.0000 0.738468 20.0947
17 0.0000 0.754838 20.5402
18 0.0000 0.754838 20.5402
19 0.0000 0.876034 23.8381
20 0.0000 0.876034 23.8381
21 0.0000 0.956190 26.0192
22 0.0000 1.212282 32.9879
23 0.0000 1.212282 32.9879
24 0.0000 1.226611 33.3778
25 0.0000 1.261804 34.3354
26 0.0000 1.261804 34.3354
27 0.0000 1.267535 34.4914
28 0.0000 1.301524 35.4163
29 0.0000 1.710294 46.5395
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.456718
1 C : -0.456748
2 H : 0.152242
3 H : 0.152242
4 H : 0.152242
5 H : 0.152247
6 H : 0.152247
7 H : 0.152247
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349066 s : 3.349066
pz : 1.083135 p : 3.107652
px : 0.941381
py : 1.083135
1 C s : 3.349072 s : 3.349072
pz : 1.083142 p : 3.107677
px : 0.941394
py : 1.083142
2 H s : 0.847758 s : 0.847758
3 H s : 0.847758 s : 0.847758
4 H s : 0.847758 s : 0.847758
5 H s : 0.847753 s : 0.847753
6 H s : 0.847753 s : 0.847753
7 H s : 0.847753 s : 0.847753
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317136
1 C : -0.317158
2 H : 0.105714
3 H : 0.105714
4 H : 0.105714
5 H : 0.105717
6 H : 0.105717
7 H : 0.105717
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983282 s : 2.983282
pz : 1.133801 p : 3.333854
px : 1.066253
py : 1.133801
1 C s : 2.983286 s : 2.983286
pz : 1.133805 p : 3.333872
px : 1.066262
py : 1.133805
2 H s : 0.894286 s : 0.894286
3 H s : 0.894286 s : 0.894286
4 H s : 0.894286 s : 0.894286
5 H s : 0.894283 s : 0.894283
6 H s : 0.894283 s : 0.894283
7 H s : 0.894283 s : 0.894283
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
1 C 6.4567 6.0000 -0.4567 3.7596 3.7596 0.0000
2 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
3 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
4 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
5 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
6 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
7 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9174 B( 0-C , 2-H ) : 0.9631 B( 0-C , 3-H ) : 0.9631
B( 0-C , 4-H ) : 0.9631 B( 1-C , 5-H ) : 0.9631 B( 1-C , 6-H ) : 0.9631
B( 1-C , 7-H ) : 0.9631
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.360 sec
Sum of individual times .... 2.315 sec ( 98.1%)
Fock matrix formation .... 2.304 sec ( 97.6%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195996511441
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.749 sec (= 0.046 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.386 sec (= 0.040 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 6 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -24
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.923597 -0.411212
H 1.922002 -0.105679 1.005464
H 1.922002 -0.817918 -0.594252
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.745345084067654 -0.777077697189158
6 H 1.0000 0 1.008 3.632057536502408 -0.199703515553704 1.900052029767454
7 H 1.0000 0 1.008 3.632057536502408 -1.545641568513949 -1.122974332578296
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -24.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -24.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3834747760 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.692e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1861079512 0.000000000000 0.00976498 0.00069397 0.0736559 0.7000
1 -79.1879102163 -0.001802265178 0.00885625 0.00066360 0.0608252 0.7000
***Turning on DIIS***
2 -79.1894468020 -0.001536585687 0.02373810 0.00188166 0.0489148 0.0000
3 -79.1952425266 -0.005795724583 0.01055278 0.00099784 0.0164913 0.0000
4 -79.1942389478 0.001003578836 0.00422192 0.00040609 0.0037636 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19472937 -0.0004904209 0.000749 0.000749 0.002227 0.000229
*** Restarting incremental Fock matrix formation ***
6 -79.19457961 0.0001497635 0.000090 0.000117 0.000266 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19457971 Eh -2154.99407 eV
Components:
Nuclear Repulsion : 42.38347478 Eh 1153.31298 eV
Electronic Energy : -121.57805449 Eh -3308.30705 eV
One Electron Energy: -189.23783317 Eh -5149.42323 eV
Two Electron Energy: 67.65977869 Eh 1841.11618 eV
Virial components:
Potential Energy : -158.54522976 Eh -4314.23503 eV
Kinetic Energy : 79.35065005 Eh 2159.24096 eV
Virial Ratio : 1.99803316
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0576e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2932e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4934e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.2080e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.5761e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209633 -305.0296
1 2.0000 -11.209077 -305.0145
2 2.0000 -1.022081 -27.8122
3 2.0000 -0.847401 -23.0590
4 2.0000 -0.598562 -16.2877
5 2.0000 -0.598562 -16.2877
6 2.0000 -0.506743 -13.7892
7 2.0000 -0.483613 -13.1598
8 2.0000 -0.483613 -13.1598
9 0.0000 0.241663 6.5760
10 0.0000 0.288103 7.8397
11 0.0000 0.288103 7.8397
12 0.0000 0.301347 8.2001
13 0.0000 0.379170 10.3177
14 0.0000 0.379170 10.3177
15 0.0000 0.408974 11.1287
16 0.0000 0.738466 20.0947
17 0.0000 0.752896 20.4874
18 0.0000 0.752896 20.4874
19 0.0000 0.890394 24.2289
20 0.0000 0.890394 24.2289
21 0.0000 0.957577 26.0570
22 0.0000 1.206321 32.8257
23 0.0000 1.206321 32.8257
24 0.0000 1.227635 33.4056
25 0.0000 1.259389 34.2697
26 0.0000 1.259389 34.2697
27 0.0000 1.267662 34.4948
28 0.0000 1.294628 35.2286
29 0.0000 1.720937 46.8291
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.460610
1 C : -0.460642
2 H : 0.153539
3 H : 0.153539
4 H : 0.153539
5 H : 0.153545
6 H : 0.153545
7 H : 0.153545
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348745 s : 3.348745
pz : 1.085328 p : 3.111866
px : 0.941210
py : 1.085328
1 C s : 3.348750 s : 3.348750
pz : 1.085334 p : 3.111891
px : 0.941223
py : 1.085334
2 H s : 0.846461 s : 0.846461
3 H s : 0.846461 s : 0.846461
4 H s : 0.846461 s : 0.846461
5 H s : 0.846455 s : 0.846455
6 H s : 0.846455 s : 0.846455
7 H s : 0.846455 s : 0.846455
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.319249
1 C : -0.319273
2 H : 0.106418
3 H : 0.106418
4 H : 0.106418
5 H : 0.106422
6 H : 0.106422
7 H : 0.106422
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983228 s : 2.983228
pz : 1.135022 p : 3.336022
px : 1.065978
py : 1.135022
1 C s : 2.983232 s : 2.983232
pz : 1.135026 p : 3.336040
px : 1.065988
py : 1.135026
2 H s : 0.893582 s : 0.893582
3 H s : 0.893582 s : 0.893582
4 H s : 0.893582 s : 0.893582
5 H s : 0.893578 s : 0.893578
6 H s : 0.893578 s : 0.893578
7 H s : 0.893578 s : 0.893578
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4606 6.0000 -0.4606 3.7548 3.7548 0.0000
1 C 6.4606 6.0000 -0.4606 3.7548 3.7548 -0.0000
2 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
3 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
4 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
5 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
6 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
7 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9096 B( 0-C , 2-H ) : 0.9645 B( 0-C , 3-H ) : 0.9645
B( 0-C , 4-H ) : 0.9645 B( 1-C , 5-H ) : 0.9645 B( 1-C , 6-H ) : 0.9645
B( 1-C , 7-H ) : 0.9645
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.354 sec
Sum of individual times .... 2.310 sec ( 98.1%)
Fock matrix formation .... 2.299 sec ( 97.7%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.194579710958
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00002
Timings for individual modules:
Sum of individual times ... 2.738 sec (= 0.046 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.379 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 979 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 -12
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.988910 -0.210199
H 1.922002 -0.312417 0.961521
H 1.922002 -0.676493 -0.751321
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.868768644352687 -0.397219037600355
6 H 1.0000 0 1.008 3.632057536502408 -0.590382544747629 1.817010638605411
7 H 1.0000 0 1.008 3.632057536502408 -1.278386099605057 -1.419791601005056
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 -12.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 -12.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3850401955 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.592e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1848887760 0.000000000000 0.00951949 0.00069621 0.0737067 0.7000
1 -79.1867021657 -0.001813389728 0.00862161 0.00066836 0.0608771 0.7000
***Turning on DIIS***
2 -79.1882495409 -0.001547375157 0.02309715 0.00189937 0.0489663 0.0000
3 -79.1941405421 -0.005891001223 0.01040003 0.00101074 0.0165367 0.0000
4 -79.1931073008 0.001033241307 0.00418853 0.00041068 0.0037790 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19359741 -0.0004901098 0.000651 0.000651 0.002215 0.000232
*** Restarting incremental Fock matrix formation ***
6 -79.19342844 0.0001689679 0.000090 0.000118 0.000255 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19342855 Eh -2154.96275 eV
Components:
Nuclear Repulsion : 42.38504020 Eh 1153.35558 eV
Electronic Energy : -121.57846875 Eh -3308.31833 eV
One Electron Energy: -189.24408190 Eh -5149.59327 eV
Two Electron Energy: 67.66561315 Eh 1841.27494 eV
Virial components:
Potential Energy : -158.54757750 Eh -4314.29892 eV
Kinetic Energy : 79.35414895 Eh 2159.33617 eV
Virial Ratio : 1.99797464
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1075e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2844e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5154e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.2337e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.7095e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209197 -305.0178
1 2.0000 -11.208642 -305.0027
2 2.0000 -1.021855 -27.8061
3 2.0000 -0.847159 -23.0524
4 2.0000 -0.598626 -16.2894
5 2.0000 -0.598626 -16.2894
6 2.0000 -0.506517 -13.7830
7 2.0000 -0.482976 -13.1424
8 2.0000 -0.482976 -13.1424
9 0.0000 0.241674 6.5763
10 0.0000 0.282773 7.6946
11 0.0000 0.282773 7.6946
12 0.0000 0.301453 8.2030
13 0.0000 0.390179 10.6173
14 0.0000 0.390179 10.6173
15 0.0000 0.409966 11.1558
16 0.0000 0.738469 20.0948
17 0.0000 0.751369 20.4458
18 0.0000 0.751369 20.4458
19 0.0000 0.903302 24.5801
20 0.0000 0.903302 24.5801
21 0.0000 0.958705 26.0877
22 0.0000 1.199933 32.6518
23 0.0000 1.199933 32.6518
24 0.0000 1.228128 33.4191
25 0.0000 1.258020 34.2325
26 0.0000 1.258020 34.2325
27 0.0000 1.267729 34.4967
28 0.0000 1.289592 35.0916
29 0.0000 1.730156 47.0799
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.463875
1 C : -0.463905
2 H : 0.154627
3 H : 0.154627
4 H : 0.154627
5 H : 0.154632
6 H : 0.154632
7 H : 0.154632
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348510 s : 3.348510
pz : 1.087150 p : 3.115365
px : 0.941065
py : 1.087150
1 C s : 3.348515 s : 3.348515
pz : 1.087156 p : 3.115390
px : 0.941078
py : 1.087156
2 H s : 0.845373 s : 0.845373
3 H s : 0.845373 s : 0.845373
4 H s : 0.845373 s : 0.845373
5 H s : 0.845368 s : 0.845368
6 H s : 0.845368 s : 0.845368
7 H s : 0.845368 s : 0.845368
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.320975
1 C : -0.320998
2 H : 0.106994
3 H : 0.106994
4 H : 0.106994
5 H : 0.106997
6 H : 0.106997
7 H : 0.106997
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983183 s : 2.983183
pz : 1.136020 p : 3.337792
px : 1.065753
py : 1.136020
1 C s : 2.983188 s : 2.983188
pz : 1.136024 p : 3.337811
px : 1.065763
py : 1.136024
2 H s : 0.893006 s : 0.893006
3 H s : 0.893006 s : 0.893006
4 H s : 0.893006 s : 0.893006
5 H s : 0.893003 s : 0.893003
6 H s : 0.893003 s : 0.893003
7 H s : 0.893003 s : 0.893003
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4639 6.0000 -0.4639 3.7508 3.7508 -0.0000
1 C 6.4639 6.0000 -0.4639 3.7508 3.7508 0.0000
2 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
3 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
4 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
5 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
6 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
7 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9031 B( 0-C , 2-H ) : 0.9657 B( 0-C , 3-H ) : 0.9657
B( 0-C , 4-H ) : 0.9657 B( 1-C , 5-H ) : 0.9657 B( 1-C , 6-H ) : 0.9657
B( 1-C , 7-H ) : 0.9657
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.340 sec
Sum of individual times .... 2.293 sec ( 98.0%)
Fock matrix formation .... 2.283 sec ( 97.6%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.193428553474
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.717 sec (= 0.045 min)
GTO integral calculation ... 0.352 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.365 sec (= 0.039 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 42 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 0
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 1.011003 0.000000
H 1.922002 -0.505501 0.875554
H 1.922002 -0.505501 -0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 -0.955259023766319 1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 -0.955259023766319 -1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 0.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 0.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3856398099 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.553e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1844115491 0.000000000000 0.00975867 0.00069603 0.0737216 0.7000
1 -79.1862308704 -0.001819321298 0.00886306 0.00066991 0.0608946 0.7000
***Turning on DIIS***
2 -79.1877840374 -0.001553167052 0.02377577 0.00190656 0.0489854 0.0000
3 -79.1938187158 -0.006034678396 0.01070530 0.00101719 0.0165576 0.0000
4 -79.1927118557 0.001106860124 0.00430154 0.00041306 0.0037866 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19318606 -0.0004742092 0.000796 0.000796 0.002279 0.000234
*** Restarting incremental Fock matrix formation ***
6 -79.19298759 0.0001984748 0.000105 0.000137 0.000262 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19298770 Eh -2154.95075 eV
Components:
Nuclear Repulsion : 42.38563981 Eh 1153.37190 eV
Electronic Energy : -121.57862751 Eh -3308.32265 eV
One Electron Energy: -189.24648385 Eh -5149.65863 eV
Two Electron Energy: 67.66785634 Eh 1841.33598 eV
Virial components:
Potential Energy : -158.54847436 Eh -4314.32332 eV
Kinetic Energy : 79.35548665 Eh 2159.37257 eV
Virial Ratio : 1.99795227
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1250e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.3039e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5202e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.6023e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 7.5420e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209028 -305.0132
1 2.0000 -11.208475 -304.9981
2 2.0000 -1.021767 -27.8037
3 2.0000 -0.847065 -23.0498
4 2.0000 -0.598649 -16.2901
5 2.0000 -0.598649 -16.2901
6 2.0000 -0.506429 -13.7806
7 2.0000 -0.482732 -13.1358
8 2.0000 -0.482732 -13.1358
9 0.0000 0.241678 6.5764
10 0.0000 0.280985 7.6460
11 0.0000 0.280985 7.6460
12 0.0000 0.301491 8.2040
13 0.0000 0.394182 10.7263
14 0.0000 0.394182 10.7263
15 0.0000 0.410351 11.1662
16 0.0000 0.738471 20.0948
17 0.0000 0.750793 20.4301
18 0.0000 0.750793 20.4301
19 0.0000 0.908606 24.7244
20 0.0000 0.908606 24.7244
21 0.0000 0.959138 26.0995
22 0.0000 1.197076 32.5741
23 0.0000 1.197076 32.5741
24 0.0000 1.228221 33.4216
25 0.0000 1.257626 34.2217
26 0.0000 1.257626 34.2217
27 0.0000 1.267747 34.4971
28 0.0000 1.287812 35.0431
29 0.0000 1.733828 47.1799
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.465150
1 C : -0.465178
2 H : 0.155052
3 H : 0.155052
4 H : 0.155052
5 H : 0.155057
6 H : 0.155057
7 H : 0.155057
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348426 s : 3.348426
pz : 1.087858 p : 3.116725
px : 0.941009
py : 1.087858
1 C s : 3.348431 s : 3.348431
pz : 1.087863 p : 3.116747
px : 0.941021
py : 1.087863
2 H s : 0.844948 s : 0.844948
3 H s : 0.844948 s : 0.844948
4 H s : 0.844948 s : 0.844948
5 H s : 0.844943 s : 0.844943
6 H s : 0.844943 s : 0.844943
7 H s : 0.844943 s : 0.844943
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.321637
1 C : -0.321661
2 H : 0.107214
3 H : 0.107214
4 H : 0.107214
5 H : 0.107218
6 H : 0.107218
7 H : 0.107218
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983165 s : 2.983165
pz : 1.136403 p : 3.338472
px : 1.065666
py : 1.136403
1 C s : 2.983170 s : 2.983170
pz : 1.136407 p : 3.338490
px : 1.065676
py : 1.136407
2 H s : 0.892786 s : 0.892786
3 H s : 0.892786 s : 0.892786
4 H s : 0.892786 s : 0.892786
5 H s : 0.892782 s : 0.892782
6 H s : 0.892782 s : 0.892782
7 H s : 0.892782 s : 0.892782
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4652 6.0000 -0.4652 3.7492 3.7492 -0.0000
1 C 6.4652 6.0000 -0.4652 3.7492 3.7492 0.0000
2 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
3 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
4 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
5 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
6 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
7 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9007 B( 0-C , 2-H ) : 0.9661 B( 0-C , 3-H ) : 0.9661
B( 0-C , 4-H ) : 0.9661 B( 1-C , 5-H ) : 0.9661 B( 1-C , 6-H ) : 0.9661
B( 1-C , 7-H ) : 0.9661
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.324 sec
Sum of individual times .... 2.280 sec ( 98.1%)
Fock matrix formation .... 2.270 sec ( 97.7%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.192987702649
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.713 sec (= 0.045 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 13.4 %
SCF iterations ... 2.350 sec (= 0.039 min) 86.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 964 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 12
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.988910 0.210199
H 1.922002 -0.676493 0.751321
H 1.922002 -0.312417 -0.961521
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.868768644352687 0.397219037600355
6 H 1.0000 0 1.008 3.632057536502408 -1.278386099605057 1.419791601005056
7 H 1.0000 0 1.008 3.632057536502408 -0.590382544747629 -1.817010638605411
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 12.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 12.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3850401955 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.592e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1848611818 0.000000000000 0.00971192 0.00069552 0.0736973 0.7000
1 -79.1866791423 -0.001817960558 0.00880461 0.00066940 0.0608729 0.7000
***Turning on DIIS***
2 -79.1882309986 -0.001551856238 0.02359873 0.00190495 0.0489663 0.0000
3 -79.1944015030 -0.006170504462 0.01053078 0.00101577 0.0165459 0.0000
4 -79.1932058844 0.001195618639 0.00421334 0.00041250 0.0037834 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19365464 -0.0004487568 0.000641 0.000641 0.002231 0.000233
*** Restarting incremental Fock matrix formation ***
6 -79.19342844 0.0002261973 0.000092 0.000120 0.000257 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19342855 Eh -2154.96275 eV
Components:
Nuclear Repulsion : 42.38504020 Eh 1153.35558 eV
Electronic Energy : -121.57846875 Eh -3308.31833 eV
One Electron Energy: -189.24407947 Eh -5149.59320 eV
Two Electron Energy: 67.66561073 Eh 1841.27488 eV
Virial components:
Potential Energy : -158.54757564 Eh -4314.29887 eV
Kinetic Energy : 79.35414708 Eh 2159.33612 eV
Virial Ratio : 1.99797467
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0908e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2554e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5024e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.2002e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.6468e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209195 -305.0177
1 2.0000 -11.208640 -305.0026
2 2.0000 -1.021853 -27.8060
3 2.0000 -0.847157 -23.0523
4 2.0000 -0.598625 -16.2894
5 2.0000 -0.598625 -16.2894
6 2.0000 -0.506515 -13.7830
7 2.0000 -0.482975 -13.1424
8 2.0000 -0.482975 -13.1424
9 0.0000 0.241675 6.5763
10 0.0000 0.282773 7.6947
11 0.0000 0.282773 7.6947
12 0.0000 0.301454 8.2030
13 0.0000 0.390180 10.6173
14 0.0000 0.390180 10.6173
15 0.0000 0.409968 11.1558
16 0.0000 0.738470 20.0948
17 0.0000 0.751370 20.4458
18 0.0000 0.751370 20.4458
19 0.0000 0.903303 24.5801
20 0.0000 0.903303 24.5801
21 0.0000 0.958707 26.0877
22 0.0000 1.199934 32.6519
23 0.0000 1.199934 32.6519
24 0.0000 1.228129 33.4191
25 0.0000 1.258021 34.2325
26 0.0000 1.258021 34.2325
27 0.0000 1.267730 34.4967
28 0.0000 1.289593 35.0916
29 0.0000 1.730157 47.0800
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.463878
1 C : -0.463902
2 H : 0.154628
3 H : 0.154628
4 H : 0.154628
5 H : 0.154632
6 H : 0.154632
7 H : 0.154632
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348509 s : 3.348509
pz : 1.087151 p : 3.115368
px : 0.941066
py : 1.087151
1 C s : 3.348515 s : 3.348515
pz : 1.087154 p : 3.115387
px : 0.941078
py : 1.087154
2 H s : 0.845372 s : 0.845372
3 H s : 0.845372 s : 0.845372
4 H s : 0.845372 s : 0.845372
5 H s : 0.845368 s : 0.845368
6 H s : 0.845368 s : 0.845368
7 H s : 0.845368 s : 0.845368
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.320975
1 C : -0.320997
2 H : 0.106994
3 H : 0.106994
4 H : 0.106994
5 H : 0.106997
6 H : 0.106997
7 H : 0.106997
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983183 s : 2.983183
pz : 1.136020 p : 3.337793
px : 1.065753
py : 1.136020
1 C s : 2.983188 s : 2.983188
pz : 1.136023 p : 3.337810
px : 1.065763
py : 1.136023
2 H s : 0.893006 s : 0.893006
3 H s : 0.893006 s : 0.893006
4 H s : 0.893006 s : 0.893006
5 H s : 0.893003 s : 0.893003
6 H s : 0.893003 s : 0.893003
7 H s : 0.893003 s : 0.893003
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4639 6.0000 -0.4639 3.7508 3.7508 0.0000
1 C 6.4639 6.0000 -0.4639 3.7508 3.7508 -0.0000
2 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
3 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
4 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
5 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
6 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
7 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9031 B( 0-C , 2-H ) : 0.9657 B( 0-C , 3-H ) : 0.9657
B( 0-C , 4-H ) : 0.9657 B( 1-C , 5-H ) : 0.9657 B( 1-C , 6-H ) : 0.9657
B( 1-C , 7-H ) : 0.9657
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.403 sec
Sum of individual times .... 2.359 sec ( 98.1%)
Fock matrix formation .... 2.348 sec ( 97.7%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.193428552912
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.788 sec (= 0.046 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 12.8 %
SCF iterations ... 2.430 sec (= 0.040 min) 87.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 48 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 24
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.923597 0.411212
H 1.922002 -0.817918 0.594252
H 1.922002 -0.105679 -1.005464
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.745345084067654 0.777077697189158
6 H 1.0000 0 1.008 3.632057536502408 -1.545641568513949 1.122974332578296
7 H 1.0000 0 1.008 3.632057536502408 -0.199703515553704 -1.900052029767454
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 24.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 24.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3834747760 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.692e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1860626590 0.000000000000 0.00959781 0.00069496 0.0736447 0.7000
1 -79.1878725439 -0.001809884860 0.00872300 0.00066711 0.0608217 0.7000
***Turning on DIIS***
2 -79.1894165356 -0.001543991734 0.02340576 0.00189534 0.0489174 0.0000
3 -79.1956525521 -0.006236016500 0.01052647 0.00100692 0.0165067 0.0000
4 -79.1943961870 0.001256365102 0.00423675 0.00040913 0.0037707 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19481938 -0.0004231904 0.000700 0.000700 0.002240 0.000231
*** Restarting incremental Fock matrix formation ***
6 -79.19457961 0.0002397703 0.000092 0.000119 0.000261 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19457971 Eh -2154.99407 eV
Components:
Nuclear Repulsion : 42.38347478 Eh 1153.31298 eV
Electronic Energy : -121.57805449 Eh -3308.30705 eV
One Electron Energy: -189.23782912 Eh -5149.42312 eV
Two Electron Energy: 67.65977463 Eh 1841.11607 eV
Virial components:
Potential Energy : -158.54522651 Eh -4314.23494 eV
Kinetic Energy : 79.35064680 Eh 2159.24087 eV
Virial Ratio : 1.99803320
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0243e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2822e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4709e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.9712e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.1292e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209630 -305.0295
1 2.0000 -11.209074 -305.0144
2 2.0000 -1.022078 -27.8122
3 2.0000 -0.847399 -23.0589
4 2.0000 -0.598560 -16.2876
5 2.0000 -0.598560 -16.2876
6 2.0000 -0.506739 -13.7891
7 2.0000 -0.483612 -13.1598
8 2.0000 -0.483612 -13.1598
9 0.0000 0.241665 6.5760
10 0.0000 0.288103 7.8397
11 0.0000 0.288103 7.8397
12 0.0000 0.301348 8.2001
13 0.0000 0.379172 10.3178
14 0.0000 0.379172 10.3178
15 0.0000 0.408975 11.1288
16 0.0000 0.738468 20.0947
17 0.0000 0.752898 20.4874
18 0.0000 0.752898 20.4874
19 0.0000 0.890395 24.2289
20 0.0000 0.890395 24.2289
21 0.0000 0.957580 26.0571
22 0.0000 1.206322 32.8257
23 0.0000 1.206322 32.8257
24 0.0000 1.227636 33.4057
25 0.0000 1.259390 34.2698
26 0.0000 1.259390 34.2698
27 0.0000 1.267664 34.4949
28 0.0000 1.294630 35.2287
29 0.0000 1.720939 46.8291
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.460615
1 C : -0.460636
2 H : 0.153540
3 H : 0.153540
4 H : 0.153540
5 H : 0.153544
6 H : 0.153544
7 H : 0.153544
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348745 s : 3.348745
pz : 1.085330 p : 3.111871
px : 0.941211
py : 1.085330
1 C s : 3.348750 s : 3.348750
pz : 1.085332 p : 3.111887
px : 0.941222
py : 1.085332
2 H s : 0.846460 s : 0.846460
3 H s : 0.846460 s : 0.846460
4 H s : 0.846460 s : 0.846460
5 H s : 0.846456 s : 0.846456
6 H s : 0.846456 s : 0.846456
7 H s : 0.846456 s : 0.846456
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.319250
1 C : -0.319271
2 H : 0.106418
3 H : 0.106418
4 H : 0.106418
5 H : 0.106422
6 H : 0.106422
7 H : 0.106422
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983227 s : 2.983227
pz : 1.135023 p : 3.336023
px : 1.065978
py : 1.135023
1 C s : 2.983232 s : 2.983232
pz : 1.135026 p : 3.336038
px : 1.065987
py : 1.135026
2 H s : 0.893582 s : 0.893582
3 H s : 0.893582 s : 0.893582
4 H s : 0.893582 s : 0.893582
5 H s : 0.893578 s : 0.893578
6 H s : 0.893578 s : 0.893578
7 H s : 0.893578 s : 0.893578
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4606 6.0000 -0.4606 3.7548 3.7548 -0.0000
1 C 6.4606 6.0000 -0.4606 3.7548 3.7548 0.0000
2 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
3 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
4 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
5 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
6 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
7 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9096 B( 0-C , 2-H ) : 0.9645 B( 0-C , 3-H ) : 0.9645
B( 0-C , 4-H ) : 0.9645 B( 1-C , 5-H ) : 0.9645 B( 1-C , 6-H ) : 0.9645
B( 1-C , 7-H ) : 0.9645
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.339 sec
Sum of individual times .... 2.295 sec ( 98.1%)
Fock matrix formation .... 2.285 sec ( 97.7%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.194579709509
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.729 sec (= 0.045 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 13.4 %
SCF iterations ... 2.365 sec (= 0.039 min) 86.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 986 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 36
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.817918 0.594252
H 1.922002 -0.923597 0.411212
H 1.922002 0.105679 -1.005464
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.545641568513949 1.122974332578296
6 H 1.0000 0 1.008 3.632057536502408 -1.745345084067653 0.777077697189158
7 H 1.0000 0 1.008 3.632057536502408 0.199703515553705 -1.900052029767454
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 36.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 36.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3815485411 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.812e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1875523463 0.000000000000 0.00975509 0.00069262 0.0735825 0.7000
1 -79.1893503820 -0.001798035642 0.00884639 0.00066224 0.0607595 0.7000
***Turning on DIIS***
2 -79.1908828707 -0.001532488744 0.02370928 0.00187705 0.0488567 0.0000
3 -79.1970845218 -0.006201651099 0.01053867 0.00099293 0.0164550 0.0000
4 -79.1958229920 0.001261529834 0.00421307 0.00040404 0.0037533 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19623023 -0.0004072389 0.000564 0.000564 0.002220 0.000228
*** Restarting incremental Fock matrix formation ***
6 -79.19599641 0.0002338168 0.000084 0.000107 0.000264 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19599651 Eh -2155.03262 eV
Components:
Nuclear Repulsion : 42.38154854 Eh 1153.26057 eV
Electronic Energy : -121.57754505 Eh -3308.29319 eV
One Electron Energy: -189.23018775 Eh -5149.21519 eV
Two Electron Energy: 67.65264270 Eh 1840.92200 eV
Virial components:
Potential Energy : -158.54232827 Eh -4314.15608 eV
Kinetic Energy : 79.34633176 Eh 2159.12345 eV
Virial Ratio : 1.99810533
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.5851e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2593e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4430e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.6026e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.2848e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210164 -305.0441
1 2.0000 -11.209605 -305.0289
2 2.0000 -1.022352 -27.8196
3 2.0000 -0.847694 -23.0669
4 2.0000 -0.598476 -16.2854
5 2.0000 -0.598476 -16.2854
6 2.0000 -0.507013 -13.7965
7 2.0000 -0.484395 -13.1810
8 2.0000 -0.484395 -13.1810
9 0.0000 0.241642 6.5754
10 0.0000 0.296781 8.0758
11 0.0000 0.296781 8.0758
12 0.0000 0.301206 8.1962
13 0.0000 0.363708 9.8970
14 0.0000 0.363708 9.8970
15 0.0000 0.407774 11.0961
16 0.0000 0.738470 20.0948
17 0.0000 0.754840 20.5402
18 0.0000 0.754840 20.5402
19 0.0000 0.876035 23.8381
20 0.0000 0.876035 23.8381
21 0.0000 0.956193 26.0193
22 0.0000 1.212284 32.9879
23 0.0000 1.212284 32.9879
24 0.0000 1.226612 33.3778
25 0.0000 1.261805 34.3355
26 0.0000 1.261805 34.3355
27 0.0000 1.267537 34.4914
28 0.0000 1.301526 35.4163
29 0.0000 1.710296 46.5395
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.456723
1 C : -0.456743
2 H : 0.152243
3 H : 0.152243
4 H : 0.152243
5 H : 0.152246
6 H : 0.152246
7 H : 0.152246
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349066 s : 3.349066
pz : 1.083138 p : 3.107657
px : 0.941382
py : 1.083138
1 C s : 3.349071 s : 3.349071
pz : 1.083140 p : 3.107672
px : 0.941392
py : 1.083140
2 H s : 0.847757 s : 0.847757
3 H s : 0.847757 s : 0.847757
4 H s : 0.847757 s : 0.847757
5 H s : 0.847754 s : 0.847754
6 H s : 0.847754 s : 0.847754
7 H s : 0.847754 s : 0.847754
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317137
1 C : -0.317156
2 H : 0.105714
3 H : 0.105714
4 H : 0.105714
5 H : 0.105717
6 H : 0.105717
7 H : 0.105717
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983281 s : 2.983281
pz : 1.133801 p : 3.333856
px : 1.066253
py : 1.133801
1 C s : 2.983286 s : 2.983286
pz : 1.133804 p : 3.333870
px : 1.066262
py : 1.133804
2 H s : 0.894286 s : 0.894286
3 H s : 0.894286 s : 0.894286
4 H s : 0.894286 s : 0.894286
5 H s : 0.894283 s : 0.894283
6 H s : 0.894283 s : 0.894283
7 H s : 0.894283 s : 0.894283
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
1 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
2 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
3 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
4 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
5 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
6 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
7 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9174 B( 0-C , 2-H ) : 0.9631 B( 0-C , 3-H ) : 0.9631
B( 0-C , 4-H ) : 0.9631 B( 1-C , 5-H ) : 0.9631 B( 1-C , 6-H ) : 0.9631
B( 1-C , 7-H ) : 0.9631
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.379 sec
Sum of individual times .... 2.334 sec ( 98.1%)
Fock matrix formation .... 2.324 sec ( 97.7%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195996509903
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.766 sec (= 0.046 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.405 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 25 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 48
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.676493 0.751321
H 1.922002 -0.988910 0.210199
H 1.922002 0.312417 -0.961521
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 1.278386099605057 1.419791601005056
6 H 1.0000 0 1.008 3.632057536502408 -1.868768644352687 0.397219037600356
7 H 1.0000 0 1.008 3.632057536502408 0.590382544747630 -1.817010638605411
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 48.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 48.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3799971947 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.907e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1887613559 0.000000000000 0.00948832 0.00068846 0.0735318 0.7000
1 -79.1905481976 -0.001786841710 0.00858591 0.00065580 0.0607081 0.7000
***Turning on DIIS***
2 -79.1920698785 -0.001521680873 0.02298512 0.00185489 0.0488059 0.0000
3 -79.1981583440 -0.006088465509 0.01016115 0.00097871 0.0164105 0.0000
4 -79.1969426152 0.001215728794 0.00408633 0.00039915 0.0037380 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19734991 -0.0004072930 0.000521 0.000521 0.002148 0.000225
*** Restarting incremental Fock matrix formation ***
6 -79.19713761 0.0002123016 0.000065 0.000082 0.000260 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19713770 Eh -2155.06368 eV
Components:
Nuclear Repulsion : 42.37999719 Eh 1153.21835 eV
Electronic Energy : -121.57713489 Eh -3308.28203 eV
One Electron Energy: -189.22407369 Eh -5149.04882 eV
Two Electron Energy: 67.64693880 Eh 1840.76679 eV
Virial components:
Potential Energy : -158.53998875 Eh -4314.09242 eV
Kinetic Energy : 79.34285105 Eh 2159.02874 eV
Virial Ratio : 1.99816350
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.2386e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2590e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4310e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.8890e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.7916e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210593 -305.0558
1 2.0000 -11.210032 -305.0405
2 2.0000 -1.022571 -27.8256
3 2.0000 -0.847930 -23.0734
4 2.0000 -0.598406 -16.2835
5 2.0000 -0.598406 -16.2835
6 2.0000 -0.507232 -13.8025
7 2.0000 -0.485024 -13.1982
8 2.0000 -0.485024 -13.1982
9 0.0000 0.241617 6.5747
10 0.0000 0.301080 8.1928
11 0.0000 0.307965 8.3802
12 0.0000 0.307965 8.3802
13 0.0000 0.347215 9.4482
14 0.0000 0.347215 9.4482
15 0.0000 0.406822 11.0702
16 0.0000 0.738473 20.0949
17 0.0000 0.756474 20.5847
18 0.0000 0.756474 20.5847
19 0.0000 0.865434 23.5496
20 0.0000 0.865434 23.5496
21 0.0000 0.955076 25.9889
22 0.0000 1.215763 33.0826
23 0.0000 1.215763 33.0826
24 0.0000 1.225523 33.3482
25 0.0000 1.264340 34.4044
26 0.0000 1.264340 34.4044
27 0.0000 1.267397 34.4876
28 0.0000 1.307582 35.5811
29 0.0000 1.702259 46.3208
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453685
1 C : -0.453705
2 H : 0.151230
3 H : 0.151230
4 H : 0.151230
5 H : 0.151233
6 H : 0.151233
7 H : 0.151233
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349352 s : 3.349352
pz : 1.081410 p : 3.104333
px : 0.941513
py : 1.081410
1 C s : 3.349357 s : 3.349357
pz : 1.081413 p : 3.104349
px : 0.941523
py : 1.081413
2 H s : 0.848770 s : 0.848770
3 H s : 0.848770 s : 0.848770
4 H s : 0.848770 s : 0.848770
5 H s : 0.848767 s : 0.848767
6 H s : 0.848767 s : 0.848767
7 H s : 0.848767 s : 0.848767
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315443
1 C : -0.315462
2 H : 0.105149
3 H : 0.105149
4 H : 0.105149
5 H : 0.105152
6 H : 0.105152
7 H : 0.105152
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983324 s : 2.983324
pz : 1.132823 p : 3.332119
px : 1.066472
py : 1.132823
1 C s : 2.983328 s : 2.983328
pz : 1.132826 p : 3.332134
px : 1.066481
py : 1.132826
2 H s : 0.894851 s : 0.894851
3 H s : 0.894851 s : 0.894851
4 H s : 0.894851 s : 0.894851
5 H s : 0.894848 s : 0.894848
6 H s : 0.894848 s : 0.894848
7 H s : 0.894848 s : 0.894848
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
1 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
2 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
3 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
4 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
5 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
6 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
7 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9236 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9620
B( 0-C , 4-H ) : 0.9620 B( 1-C , 5-H ) : 0.9620 B( 1-C , 6-H ) : 0.9620
B( 1-C , 7-H ) : 0.9620
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.339 sec
Sum of individual times .... 2.294 sec ( 98.1%)
Fock matrix formation .... 2.284 sec ( 97.6%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197137698941
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.721 sec (= 0.045 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.364 sec (= 0.039 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 973 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 60
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
6 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000001
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 -1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 60.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 60.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3794062781 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.943e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1892328924 0.000000000000 0.00969557 0.00068519 0.0735122 0.7000
1 -79.1910135288 -0.001780636404 0.00879570 0.00065122 0.0606871 0.7000
***Turning on DIIS***
2 -79.1925292536 -0.001515724749 0.02357384 0.00183987 0.0487841 0.0000
3 -79.1984776631 -0.005948409485 0.01044248 0.00097041 0.0163896 0.0000
4 -79.1973334380 0.001144225104 0.00417293 0.00039649 0.0037304 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19775687 -0.0004234276 0.000642 0.000642 0.002189 0.000224
*** Restarting incremental Fock matrix formation ***
6 -79.19757230 0.0001845642 0.000074 0.000093 0.000268 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757239 Eh -2155.07551 eV
Components:
Nuclear Repulsion : 42.37940628 Eh 1153.20227 eV
Electronic Energy : -121.57697867 Eh -3308.27778 eV
One Electron Energy: -189.22175518 Eh -5148.98573 eV
Two Electron Energy: 67.64477651 Eh 1840.70795 eV
Virial components:
Potential Energy : -158.53909724 Eh -4314.06816 eV
Kinetic Energy : 79.34152485 Eh 2158.99265 eV
Virial Ratio : 1.99818566
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.1504e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2802e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4343e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.4108e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.7291e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210757 -305.0602
1 2.0000 -11.210195 -305.0449
2 2.0000 -1.022655 -27.8279
3 2.0000 -0.848020 -23.0758
4 2.0000 -0.598379 -16.2827
5 2.0000 -0.598379 -16.2827
6 2.0000 -0.507315 -13.8048
7 2.0000 -0.485264 -13.2047
8 2.0000 -0.485264 -13.2047
9 0.0000 0.241605 6.5744
10 0.0000 0.301030 8.1914
11 0.0000 0.315978 8.5982
12 0.0000 0.315978 8.5982
13 0.0000 0.337216 9.1761
14 0.0000 0.337216 9.1761
15 0.0000 0.406463 11.0604
16 0.0000 0.738475 20.0949
17 0.0000 0.757118 20.6022
18 0.0000 0.757118 20.6022
19 0.0000 0.861582 23.4448
20 0.0000 0.861582 23.4448
21 0.0000 0.954650 25.9774
22 0.0000 1.216816 33.1112
23 0.0000 1.216816 33.1112
24 0.0000 1.225056 33.3355
25 0.0000 1.265434 34.4342
26 0.0000 1.265434 34.4342
27 0.0000 1.267335 34.4859
28 0.0000 1.309996 35.6468
29 0.0000 1.699318 46.2408
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452548
1 C : -0.452572
2 H : 0.150851
3 H : 0.150851
4 H : 0.150851
5 H : 0.150855
6 H : 0.150855
7 H : 0.150855
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349467 s : 3.349467
pz : 1.080760 p : 3.103081
px : 0.941560
py : 1.080760
1 C s : 3.349472 s : 3.349472
pz : 1.080765 p : 3.103100
px : 0.941571
py : 1.080765
2 H s : 0.849149 s : 0.849149
3 H s : 0.849149 s : 0.849149
4 H s : 0.849149 s : 0.849149
5 H s : 0.849145 s : 0.849145
6 H s : 0.849145 s : 0.849145
7 H s : 0.849145 s : 0.849145
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314799
1 C : -0.314819
2 H : 0.104935
3 H : 0.104935
4 H : 0.104935
5 H : 0.104938
6 H : 0.104938
7 H : 0.104938
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983340 s : 2.983340
pz : 1.132452 p : 3.331459
px : 1.066555
py : 1.132452
1 C s : 2.983344 s : 2.983344
pz : 1.132455 p : 3.331475
px : 1.066564
py : 1.132455
2 H s : 0.895065 s : 0.895065
3 H s : 0.895065 s : 0.895065
4 H s : 0.895065 s : 0.895065
5 H s : 0.895062 s : 0.895062
6 H s : 0.895062 s : 0.895062
7 H s : 0.895062 s : 0.895062
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4525 6.0000 -0.4525 3.7647 3.7647 -0.0000
1 C 6.4526 6.0000 -0.4526 3.7647 3.7647 0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
3 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
4 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
5 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.353 sec
Sum of individual times .... 2.315 sec ( 98.4%)
Fock matrix formation .... 2.305 sec ( 98.0%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197572392766
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.738 sec (= 0.046 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.378 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 995 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 72
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.312417 0.961521
H 1.922002 -0.988910 -0.210199
H 1.922002 0.676493 -0.751321
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 0.590382544747629 1.817010638605411
6 H 1.0000 0 1.008 3.632057536502408 -1.868768644352687 -0.397219037600355
7 H 1.0000 0 1.008 3.632057536502408 1.278386099605057 -1.419791601005055
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 72.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 72.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3799971947 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.907e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1887898961 0.000000000000 0.00965691 0.00068552 0.0735334 0.7000
1 -79.1905717969 -0.001781900781 0.00874573 0.00065156 0.0607061 0.7000
***Turning on DIIS***
2 -79.1920887518 -0.001516954853 0.02342171 0.00184114 0.0488010 0.0000
3 -79.1979215028 -0.005832751045 0.01028036 0.00097202 0.0164004 0.0000
4 -79.1968485746 0.001072928237 0.00409082 0.00039719 0.0037336 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19729786 -0.0004492862 0.000560 0.000560 0.002146 0.000224
*** Restarting incremental Fock matrix formation ***
6 -79.19713761 0.0001602555 0.000066 0.000084 0.000266 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19713770 Eh -2155.06368 eV
Components:
Nuclear Repulsion : 42.37999719 Eh 1153.21835 eV
Electronic Energy : -121.57713489 Eh -3308.28203 eV
One Electron Energy: -189.22407649 Eh -5149.04889 eV
Two Electron Energy: 67.64694160 Eh 1840.76686 eV
Virial components:
Potential Energy : -158.53999107 Eh -4314.09248 eV
Kinetic Energy : 79.34285337 Eh 2159.02880 eV
Virial Ratio : 1.99816347
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.3805e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2542e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4470e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.1066e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.2024e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210595 -305.0558
1 2.0000 -11.210034 -305.0405
2 2.0000 -1.022573 -27.8256
3 2.0000 -0.847931 -23.0734
4 2.0000 -0.598407 -16.2835
5 2.0000 -0.598407 -16.2835
6 2.0000 -0.507234 -13.8025
7 2.0000 -0.485025 -13.1982
8 2.0000 -0.485025 -13.1982
9 0.0000 0.241616 6.5747
10 0.0000 0.301079 8.1928
11 0.0000 0.307966 8.3802
12 0.0000 0.307966 8.3802
13 0.0000 0.347213 9.4482
14 0.0000 0.347213 9.4482
15 0.0000 0.406821 11.0702
16 0.0000 0.738472 20.0948
17 0.0000 0.756473 20.5847
18 0.0000 0.756473 20.5847
19 0.0000 0.865433 23.5496
20 0.0000 0.865433 23.5496
21 0.0000 0.955074 25.9889
22 0.0000 1.215762 33.0826
23 0.0000 1.215762 33.0826
24 0.0000 1.225522 33.3481
25 0.0000 1.264339 34.4044
26 0.0000 1.264339 34.4044
27 0.0000 1.267396 34.4876
28 0.0000 1.307580 35.5811
29 0.0000 1.702258 46.3208
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453681
1 C : -0.453709
2 H : 0.151229
3 H : 0.151229
4 H : 0.151229
5 H : 0.151234
6 H : 0.151234
7 H : 0.151234
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349352 s : 3.349352
pz : 1.081409 p : 3.104329
px : 0.941512
py : 1.081409
1 C s : 3.349357 s : 3.349357
pz : 1.081414 p : 3.104352
px : 0.941524
py : 1.081414
2 H s : 0.848771 s : 0.848771
3 H s : 0.848771 s : 0.848771
4 H s : 0.848771 s : 0.848771
5 H s : 0.848766 s : 0.848766
6 H s : 0.848766 s : 0.848766
7 H s : 0.848766 s : 0.848766
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315442
1 C : -0.315463
2 H : 0.105149
3 H : 0.105149
4 H : 0.105149
5 H : 0.105153
6 H : 0.105153
7 H : 0.105153
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983324 s : 2.983324
pz : 1.132823 p : 3.332118
px : 1.066472
py : 1.132823
1 C s : 2.983328 s : 2.983328
pz : 1.132827 p : 3.332135
px : 1.066481
py : 1.132827
2 H s : 0.894851 s : 0.894851
3 H s : 0.894851 s : 0.894851
4 H s : 0.894851 s : 0.894851
5 H s : 0.894847 s : 0.894847
6 H s : 0.894847 s : 0.894847
7 H s : 0.894847 s : 0.894847
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
1 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
2 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
3 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
4 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
5 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
6 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
7 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9236 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9620
B( 0-C , 4-H ) : 0.9620 B( 1-C , 5-H ) : 0.9620 B( 1-C , 6-H ) : 0.9620
B( 1-C , 7-H ) : 0.9620
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.339 sec
Sum of individual times .... 2.291 sec ( 97.9%)
Fock matrix formation .... 2.281 sec ( 97.5%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197137699058
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.724 sec (= 0.045 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.365 sec (= 0.039 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 974 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 84
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 0.105679 1.005464
H 1.922002 -0.923597 -0.411212
H 1.922002 0.817918 -0.594252
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 0.199703515553705 1.900052029767454
6 H 1.0000 0 1.008 3.632057536502408 -1.745345084067654 -0.777077697189158
7 H 1.0000 0 1.008 3.632057536502408 1.545641568513949 -1.122974332578295
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 84.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 84.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3815485411 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.812e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1875982145 0.000000000000 0.00957981 0.00068942 0.0735888 0.7000
1 -79.1893884035 -0.001790189016 0.00869995 0.00065677 0.0607592 0.7000
***Turning on DIIS***
2 -79.1909133366 -0.001524933084 0.02333049 0.00185836 0.0488511 0.0000
3 -79.1966894075 -0.005776070988 0.01043855 0.00098283 0.0164391 0.0000
4 -79.1956685628 0.001020844696 0.00418362 0.00040092 0.0037462 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19614343 -0.0004748656 0.000686 0.000686 0.002200 0.000226
*** Restarting incremental Fock matrix formation ***
6 -79.19599641 0.0001470164 0.000069 0.000088 0.000264 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19599651 Eh -2155.03262 eV
Components:
Nuclear Repulsion : 42.38154854 Eh 1153.26057 eV
Electronic Energy : -121.57754505 Eh -3308.29319 eV
One Electron Energy: -189.23019203 Eh -5149.21531 eV
Two Electron Energy: 67.65264698 Eh 1840.92211 eV
Virial components:
Potential Energy : -158.54233180 Eh -4314.15618 eV
Kinetic Energy : 79.34633529 Eh 2159.12355 eV
Virial Ratio : 1.99810528
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.9388e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2896e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4674e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.1811e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.4441e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210168 -305.0442
1 2.0000 -11.209608 -305.0290
2 2.0000 -1.022355 -27.8197
3 2.0000 -0.847696 -23.0670
4 2.0000 -0.598478 -16.2854
5 2.0000 -0.598478 -16.2854
6 2.0000 -0.507017 -13.7966
7 2.0000 -0.484396 -13.1811
8 2.0000 -0.484396 -13.1811
9 0.0000 0.241641 6.5754
10 0.0000 0.296781 8.0758
11 0.0000 0.296781 8.0758
12 0.0000 0.301205 8.1962
13 0.0000 0.363706 9.8969
14 0.0000 0.363706 9.8969
15 0.0000 0.407772 11.0960
16 0.0000 0.738468 20.0947
17 0.0000 0.754838 20.5402
18 0.0000 0.754838 20.5402
19 0.0000 0.876034 23.8381
20 0.0000 0.876034 23.8381
21 0.0000 0.956190 26.0192
22 0.0000 1.212282 32.9879
23 0.0000 1.212282 32.9879
24 0.0000 1.226611 33.3778
25 0.0000 1.261804 34.3354
26 0.0000 1.261804 34.3354
27 0.0000 1.267535 34.4914
28 0.0000 1.301524 35.4163
29 0.0000 1.710294 46.5395
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.456718
1 C : -0.456748
2 H : 0.152242
3 H : 0.152242
4 H : 0.152242
5 H : 0.152247
6 H : 0.152247
7 H : 0.152247
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349066 s : 3.349066
pz : 1.083135 p : 3.107652
px : 0.941381
py : 1.083135
1 C s : 3.349072 s : 3.349072
pz : 1.083142 p : 3.107677
px : 0.941394
py : 1.083142
2 H s : 0.847758 s : 0.847758
3 H s : 0.847758 s : 0.847758
4 H s : 0.847758 s : 0.847758
5 H s : 0.847753 s : 0.847753
6 H s : 0.847753 s : 0.847753
7 H s : 0.847753 s : 0.847753
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317136
1 C : -0.317158
2 H : 0.105714
3 H : 0.105714
4 H : 0.105714
5 H : 0.105717
6 H : 0.105717
7 H : 0.105717
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983282 s : 2.983282
pz : 1.133801 p : 3.333854
px : 1.066253
py : 1.133801
1 C s : 2.983286 s : 2.983286
pz : 1.133805 p : 3.333872
px : 1.066262
py : 1.133805
2 H s : 0.894286 s : 0.894286
3 H s : 0.894286 s : 0.894286
4 H s : 0.894286 s : 0.894286
5 H s : 0.894283 s : 0.894283
6 H s : 0.894283 s : 0.894283
7 H s : 0.894283 s : 0.894283
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4567 6.0000 -0.4567 3.7596 3.7596 0.0000
1 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
2 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
3 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
4 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
5 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
6 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
7 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9174 B( 0-C , 2-H ) : 0.9631 B( 0-C , 3-H ) : 0.9631
B( 0-C , 4-H ) : 0.9631 B( 1-C , 5-H ) : 0.9631 B( 1-C , 6-H ) : 0.9631
B( 1-C , 7-H ) : 0.9631
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.332 sec
Sum of individual times .... 2.284 sec ( 98.0%)
Fock matrix formation .... 2.275 sec ( 97.5%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195996511441
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.714 sec (= 0.045 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.357 sec (= 0.039 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 962 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 96
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.105679 1.005464
H 1.922002 -0.817918 -0.594252
H 1.922002 0.923597 -0.411212
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -0.199703515553705 1.900052029767454
6 H 1.0000 0 1.008 3.632057536502408 -1.545641568513949 -1.122974332578295
7 H 1.0000 0 1.008 3.632057536502408 1.745345084067654 -0.777077697189157
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 96.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 96.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3834747760 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.692e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1861079512 0.000000000000 0.00976498 0.00069397 0.0736559 0.7000
1 -79.1879102163 -0.001802265178 0.00885625 0.00066360 0.0608252 0.7000
***Turning on DIIS***
2 -79.1894468020 -0.001536585687 0.02373810 0.00188166 0.0489148 0.0000
3 -79.1952425266 -0.005795724583 0.01055278 0.00099784 0.0164913 0.0000
4 -79.1942389478 0.001003578836 0.00422192 0.00040609 0.0037636 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19472937 -0.0004904209 0.000748 0.000748 0.002227 0.000229
*** Restarting incremental Fock matrix formation ***
6 -79.19457961 0.0001497635 0.000089 0.000115 0.000266 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19457971 Eh -2154.99407 eV
Components:
Nuclear Repulsion : 42.38347478 Eh 1153.31298 eV
Electronic Energy : -121.57805449 Eh -3308.30705 eV
One Electron Energy: -189.23783317 Eh -5149.42323 eV
Two Electron Energy: 67.65977869 Eh 1841.11618 eV
Virial components:
Potential Energy : -158.54522976 Eh -4314.23503 eV
Kinetic Energy : 79.35065005 Eh 2159.24096 eV
Virial Ratio : 1.99803316
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0576e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2932e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4934e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.1616e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.4776e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209633 -305.0296
1 2.0000 -11.209077 -305.0145
2 2.0000 -1.022081 -27.8122
3 2.0000 -0.847401 -23.0590
4 2.0000 -0.598562 -16.2877
5 2.0000 -0.598562 -16.2877
6 2.0000 -0.506743 -13.7892
7 2.0000 -0.483613 -13.1598
8 2.0000 -0.483613 -13.1598
9 0.0000 0.241663 6.5760
10 0.0000 0.288103 7.8397
11 0.0000 0.288103 7.8397
12 0.0000 0.301347 8.2001
13 0.0000 0.379170 10.3177
14 0.0000 0.379170 10.3177
15 0.0000 0.408974 11.1287
16 0.0000 0.738466 20.0947
17 0.0000 0.752896 20.4874
18 0.0000 0.752896 20.4874
19 0.0000 0.890394 24.2289
20 0.0000 0.890394 24.2289
21 0.0000 0.957577 26.0570
22 0.0000 1.206321 32.8257
23 0.0000 1.206321 32.8257
24 0.0000 1.227635 33.4056
25 0.0000 1.259389 34.2697
26 0.0000 1.259389 34.2697
27 0.0000 1.267662 34.4948
28 0.0000 1.294628 35.2286
29 0.0000 1.720937 46.8291
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.460610
1 C : -0.460642
2 H : 0.153539
3 H : 0.153539
4 H : 0.153539
5 H : 0.153545
6 H : 0.153545
7 H : 0.153545
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348745 s : 3.348745
pz : 1.085328 p : 3.111866
px : 0.941210
py : 1.085328
1 C s : 3.348750 s : 3.348750
pz : 1.085334 p : 3.111891
px : 0.941223
py : 1.085334
2 H s : 0.846461 s : 0.846461
3 H s : 0.846461 s : 0.846461
4 H s : 0.846461 s : 0.846461
5 H s : 0.846455 s : 0.846455
6 H s : 0.846455 s : 0.846455
7 H s : 0.846455 s : 0.846455
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.319249
1 C : -0.319273
2 H : 0.106418
3 H : 0.106418
4 H : 0.106418
5 H : 0.106422
6 H : 0.106422
7 H : 0.106422
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983228 s : 2.983228
pz : 1.135022 p : 3.336022
px : 1.065978
py : 1.135022
1 C s : 2.983232 s : 2.983232
pz : 1.135026 p : 3.336040
px : 1.065988
py : 1.135026
2 H s : 0.893582 s : 0.893582
3 H s : 0.893582 s : 0.893582
4 H s : 0.893582 s : 0.893582
5 H s : 0.893578 s : 0.893578
6 H s : 0.893578 s : 0.893578
7 H s : 0.893578 s : 0.893578
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4606 6.0000 -0.4606 3.7548 3.7548 0.0000
1 C 6.4606 6.0000 -0.4606 3.7548 3.7548 -0.0000
2 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
3 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
4 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
5 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
6 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
7 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9096 B( 0-C , 2-H ) : 0.9645 B( 0-C , 3-H ) : 0.9645
B( 0-C , 4-H ) : 0.9645 B( 1-C , 5-H ) : 0.9645 B( 1-C , 6-H ) : 0.9645
B( 1-C , 7-H ) : 0.9645
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.377 sec
Sum of individual times .... 2.319 sec ( 97.6%)
Fock matrix formation .... 2.308 sec ( 97.1%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.194579710958
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00002
Timings for individual modules:
Sum of individual times ... 2.763 sec (= 0.046 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.402 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 5 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 108
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.312417 0.961521
H 1.922002 -0.676493 -0.751321
H 1.922002 0.988910 -0.210199
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -0.590382544747629 1.817010638605411
6 H 1.0000 0 1.008 3.632057536502408 -1.278386099605058 -1.419791601005055
7 H 1.0000 0 1.008 3.632057536502408 1.868768644352686 -0.397219037600355
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 108.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 108.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3850401955 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.592e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1848887760 0.000000000000 0.00951949 0.00069621 0.0737067 0.7000
1 -79.1867021657 -0.001813389728 0.00862161 0.00066836 0.0608771 0.7000
***Turning on DIIS***
2 -79.1882495409 -0.001547375157 0.02309715 0.00189937 0.0489663 0.0000
3 -79.1941405421 -0.005891001223 0.01040003 0.00101074 0.0165367 0.0000
4 -79.1931073008 0.001033241307 0.00418853 0.00041068 0.0037790 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19359741 -0.0004901098 0.000643 0.000643 0.002215 0.000232
*** Restarting incremental Fock matrix formation ***
6 -79.19342844 0.0001689679 0.000089 0.000117 0.000255 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19342855 Eh -2154.96275 eV
Components:
Nuclear Repulsion : 42.38504020 Eh 1153.35558 eV
Electronic Energy : -121.57846875 Eh -3308.31833 eV
One Electron Energy: -189.24408190 Eh -5149.59327 eV
Two Electron Energy: 67.66561315 Eh 1841.27494 eV
Virial components:
Potential Energy : -158.54757750 Eh -4314.29892 eV
Kinetic Energy : 79.35414895 Eh 2159.33617 eV
Virial Ratio : 1.99797464
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1075e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2844e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5154e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.2140e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.6676e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209197 -305.0178
1 2.0000 -11.208642 -305.0027
2 2.0000 -1.021855 -27.8061
3 2.0000 -0.847159 -23.0524
4 2.0000 -0.598626 -16.2894
5 2.0000 -0.598626 -16.2894
6 2.0000 -0.506517 -13.7830
7 2.0000 -0.482976 -13.1424
8 2.0000 -0.482976 -13.1424
9 0.0000 0.241674 6.5763
10 0.0000 0.282773 7.6946
11 0.0000 0.282773 7.6946
12 0.0000 0.301453 8.2030
13 0.0000 0.390179 10.6173
14 0.0000 0.390179 10.6173
15 0.0000 0.409966 11.1558
16 0.0000 0.738469 20.0948
17 0.0000 0.751369 20.4458
18 0.0000 0.751369 20.4458
19 0.0000 0.903302 24.5801
20 0.0000 0.903302 24.5801
21 0.0000 0.958705 26.0877
22 0.0000 1.199933 32.6518
23 0.0000 1.199933 32.6518
24 0.0000 1.228128 33.4191
25 0.0000 1.258020 34.2325
26 0.0000 1.258020 34.2325
27 0.0000 1.267729 34.4967
28 0.0000 1.289592 35.0916
29 0.0000 1.730156 47.0799
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.463875
1 C : -0.463905
2 H : 0.154627
3 H : 0.154627
4 H : 0.154627
5 H : 0.154632
6 H : 0.154632
7 H : 0.154632
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348510 s : 3.348510
pz : 1.087150 p : 3.115365
px : 0.941065
py : 1.087150
1 C s : 3.348515 s : 3.348515
pz : 1.087156 p : 3.115390
px : 0.941078
py : 1.087156
2 H s : 0.845373 s : 0.845373
3 H s : 0.845373 s : 0.845373
4 H s : 0.845373 s : 0.845373
5 H s : 0.845368 s : 0.845368
6 H s : 0.845368 s : 0.845368
7 H s : 0.845368 s : 0.845368
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.320975
1 C : -0.320998
2 H : 0.106994
3 H : 0.106994
4 H : 0.106994
5 H : 0.106997
6 H : 0.106997
7 H : 0.106997
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983183 s : 2.983183
pz : 1.136020 p : 3.337792
px : 1.065753
py : 1.136020
1 C s : 2.983188 s : 2.983188
pz : 1.136024 p : 3.337811
px : 1.065763
py : 1.136024
2 H s : 0.893006 s : 0.893006
3 H s : 0.893006 s : 0.893006
4 H s : 0.893006 s : 0.893006
5 H s : 0.893003 s : 0.893003
6 H s : 0.893003 s : 0.893003
7 H s : 0.893003 s : 0.893003
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4639 6.0000 -0.4639 3.7508 3.7508 -0.0000
1 C 6.4639 6.0000 -0.4639 3.7508 3.7508 -0.0000
2 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
3 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
4 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
5 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
6 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
7 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9031 B( 0-C , 2-H ) : 0.9657 B( 0-C , 3-H ) : 0.9657
B( 0-C , 4-H ) : 0.9657 B( 1-C , 5-H ) : 0.9657 B( 1-C , 6-H ) : 0.9657
B( 1-C , 7-H ) : 0.9657
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.338 sec
Sum of individual times .... 2.293 sec ( 98.1%)
Fock matrix formation .... 2.283 sec ( 97.6%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.193428553474
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.721 sec (= 0.045 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.363 sec (= 0.039 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 968 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 120
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.505501 0.875554
H 1.922002 -0.505501 -0.875554
H 1.922002 1.011003 0.000000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -0.955259023766319 1.654557163551912
6 H 1.0000 0 1.008 3.632057536502408 -0.955259023766321 -1.654557163551911
7 H 1.0000 0 1.008 3.632057536502408 1.910518047532640 0.000000000000000
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3856398099 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.553e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1844115490 0.000000000000 0.00975867 0.00069603 0.0737216 0.7000
1 -79.1862308703 -0.001819321314 0.00886306 0.00066991 0.0608946 0.7000
***Turning on DIIS***
2 -79.1877840374 -0.001553167065 0.02377577 0.00190656 0.0489854 0.0000
3 -79.1938187158 -0.006034678423 0.01070530 0.00101719 0.0165576 0.0000
4 -79.1927118557 0.001106860110 0.00430154 0.00041306 0.0037866 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19318606 -0.0004742092 0.000798 0.000798 0.002279 0.000234
*** Restarting incremental Fock matrix formation ***
6 -79.19298759 0.0001984748 0.000104 0.000136 0.000262 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19298770 Eh -2154.95075 eV
Components:
Nuclear Repulsion : 42.38563981 Eh 1153.37190 eV
Electronic Energy : -121.57862751 Eh -3308.32265 eV
One Electron Energy: -189.24648385 Eh -5149.65863 eV
Two Electron Energy: 67.66785634 Eh 1841.33598 eV
Virial components:
Potential Energy : -158.54847436 Eh -4314.32332 eV
Kinetic Energy : 79.35548665 Eh 2159.37257 eV
Virial Ratio : 1.99795227
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1250e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.3039e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5202e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.5443e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 7.4279e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209028 -305.0132
1 2.0000 -11.208475 -304.9981
2 2.0000 -1.021767 -27.8037
3 2.0000 -0.847065 -23.0498
4 2.0000 -0.598649 -16.2901
5 2.0000 -0.598649 -16.2901
6 2.0000 -0.506429 -13.7806
7 2.0000 -0.482732 -13.1358
8 2.0000 -0.482732 -13.1358
9 0.0000 0.241678 6.5764
10 0.0000 0.280985 7.6460
11 0.0000 0.280985 7.6460
12 0.0000 0.301491 8.2040
13 0.0000 0.394182 10.7263
14 0.0000 0.394182 10.7263
15 0.0000 0.410351 11.1662
16 0.0000 0.738471 20.0948
17 0.0000 0.750793 20.4301
18 0.0000 0.750793 20.4301
19 0.0000 0.908606 24.7244
20 0.0000 0.908606 24.7244
21 0.0000 0.959138 26.0995
22 0.0000 1.197076 32.5741
23 0.0000 1.197076 32.5741
24 0.0000 1.228221 33.4216
25 0.0000 1.257626 34.2217
26 0.0000 1.257626 34.2217
27 0.0000 1.267747 34.4971
28 0.0000 1.287812 35.0431
29 0.0000 1.733828 47.1799
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.465150
1 C : -0.465178
2 H : 0.155052
3 H : 0.155052
4 H : 0.155052
5 H : 0.155057
6 H : 0.155057
7 H : 0.155057
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348426 s : 3.348426
pz : 1.087858 p : 3.116725
px : 0.941009
py : 1.087858
1 C s : 3.348431 s : 3.348431
pz : 1.087863 p : 3.116747
px : 0.941021
py : 1.087863
2 H s : 0.844948 s : 0.844948
3 H s : 0.844948 s : 0.844948
4 H s : 0.844948 s : 0.844948
5 H s : 0.844943 s : 0.844943
6 H s : 0.844943 s : 0.844943
7 H s : 0.844943 s : 0.844943
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.321637
1 C : -0.321661
2 H : 0.107214
3 H : 0.107214
4 H : 0.107214
5 H : 0.107218
6 H : 0.107218
7 H : 0.107218
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983165 s : 2.983165
pz : 1.136403 p : 3.338472
px : 1.065666
py : 1.136403
1 C s : 2.983170 s : 2.983170
pz : 1.136407 p : 3.338490
px : 1.065676
py : 1.136407
2 H s : 0.892786 s : 0.892786
3 H s : 0.892786 s : 0.892786
4 H s : 0.892786 s : 0.892786
5 H s : 0.892782 s : 0.892782
6 H s : 0.892782 s : 0.892782
7 H s : 0.892782 s : 0.892782
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4652 6.0000 -0.4652 3.7492 3.7492 -0.0000
1 C 6.4652 6.0000 -0.4652 3.7492 3.7492 0.0000
2 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
3 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
4 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
5 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
6 H 0.8449 1.0000 0.1551 0.9319 0.9319 0.0000
7 H 0.8449 1.0000 0.1551 0.9319 0.9319 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9007 B( 0-C , 2-H ) : 0.9661 B( 0-C , 3-H ) : 0.9661
B( 0-C , 4-H ) : 0.9661 B( 1-C , 5-H ) : 0.9661 B( 1-C , 6-H ) : 0.9661
B( 1-C , 7-H ) : 0.9661
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.361 sec
Sum of individual times .... 2.321 sec ( 98.3%)
Fock matrix formation .... 2.306 sec ( 97.7%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.006 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.192987702649
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.749 sec (= 0.046 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.386 sec (= 0.040 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 0 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 132
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.676493 0.751321
H 1.922002 -0.312417 -0.961521
H 1.922002 0.988910 0.210199
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.278386099605057 1.419791601005056
6 H 1.0000 0 1.008 3.632057536502408 -0.590382544747630 -1.817010638605411
7 H 1.0000 0 1.008 3.632057536502408 1.868768644352687 0.397219037600356
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 132.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 132.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3850401955 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.592e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1848611818 0.000000000000 0.00971192 0.00069552 0.0736973 0.7000
1 -79.1866791423 -0.001817960558 0.00880461 0.00066940 0.0608729 0.7000
***Turning on DIIS***
2 -79.1882309986 -0.001551856238 0.02359873 0.00190495 0.0489663 0.0000
3 -79.1944015030 -0.006170504462 0.01053078 0.00101577 0.0165459 0.0000
4 -79.1932058844 0.001195618639 0.00421334 0.00041250 0.0037834 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19365464 -0.0004487568 0.000785 0.000785 0.002231 0.000233
*** Restarting incremental Fock matrix formation ***
6 -79.19342844 0.0002261973 0.000088 0.000115 0.000257 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19342855 Eh -2154.96275 eV
Components:
Nuclear Repulsion : 42.38504020 Eh 1153.35558 eV
Electronic Energy : -121.57846875 Eh -3308.31833 eV
One Electron Energy: -189.24407947 Eh -5149.59320 eV
Two Electron Energy: 67.66561073 Eh 1841.27488 eV
Virial components:
Potential Energy : -158.54757564 Eh -4314.29887 eV
Kinetic Energy : 79.35414708 Eh 2159.33612 eV
Virial Ratio : 1.99797467
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0908e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2554e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.5024e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.0773e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.3873e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209195 -305.0177
1 2.0000 -11.208640 -305.0026
2 2.0000 -1.021853 -27.8060
3 2.0000 -0.847157 -23.0523
4 2.0000 -0.598625 -16.2894
5 2.0000 -0.598625 -16.2894
6 2.0000 -0.506515 -13.7830
7 2.0000 -0.482975 -13.1424
8 2.0000 -0.482975 -13.1424
9 0.0000 0.241675 6.5763
10 0.0000 0.282773 7.6947
11 0.0000 0.282773 7.6947
12 0.0000 0.301454 8.2030
13 0.0000 0.390180 10.6173
14 0.0000 0.390180 10.6173
15 0.0000 0.409968 11.1558
16 0.0000 0.738470 20.0948
17 0.0000 0.751370 20.4458
18 0.0000 0.751370 20.4458
19 0.0000 0.903303 24.5801
20 0.0000 0.903303 24.5801
21 0.0000 0.958707 26.0877
22 0.0000 1.199934 32.6519
23 0.0000 1.199934 32.6519
24 0.0000 1.228129 33.4191
25 0.0000 1.258021 34.2325
26 0.0000 1.258021 34.2325
27 0.0000 1.267730 34.4967
28 0.0000 1.289593 35.0916
29 0.0000 1.730157 47.0800
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.463878
1 C : -0.463902
2 H : 0.154628
3 H : 0.154628
4 H : 0.154628
5 H : 0.154632
6 H : 0.154632
7 H : 0.154632
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348509 s : 3.348509
pz : 1.087151 p : 3.115368
px : 0.941066
py : 1.087151
1 C s : 3.348515 s : 3.348515
pz : 1.087154 p : 3.115387
px : 0.941078
py : 1.087154
2 H s : 0.845372 s : 0.845372
3 H s : 0.845372 s : 0.845372
4 H s : 0.845372 s : 0.845372
5 H s : 0.845368 s : 0.845368
6 H s : 0.845368 s : 0.845368
7 H s : 0.845368 s : 0.845368
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.320975
1 C : -0.320997
2 H : 0.106994
3 H : 0.106994
4 H : 0.106994
5 H : 0.106997
6 H : 0.106997
7 H : 0.106997
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983183 s : 2.983183
pz : 1.136020 p : 3.337793
px : 1.065753
py : 1.136020
1 C s : 2.983188 s : 2.983188
pz : 1.136023 p : 3.337810
px : 1.065763
py : 1.136023
2 H s : 0.893006 s : 0.893006
3 H s : 0.893006 s : 0.893006
4 H s : 0.893006 s : 0.893006
5 H s : 0.893003 s : 0.893003
6 H s : 0.893003 s : 0.893003
7 H s : 0.893003 s : 0.893003
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4639 6.0000 -0.4639 3.7508 3.7508 -0.0000
1 C 6.4639 6.0000 -0.4639 3.7508 3.7508 0.0000
2 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
3 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
4 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
5 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
6 H 0.8454 1.0000 0.1546 0.9318 0.9318 0.0000
7 H 0.8454 1.0000 0.1546 0.9318 0.9318 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9031 B( 0-C , 2-H ) : 0.9657 B( 0-C , 3-H ) : 0.9657
B( 0-C , 4-H ) : 0.9657 B( 1-C , 5-H ) : 0.9657 B( 1-C , 6-H ) : 0.9657
B( 1-C , 7-H ) : 0.9657
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.363 sec
Sum of individual times .... 2.326 sec ( 98.4%)
Fock matrix formation .... 2.315 sec ( 97.9%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.193428552912
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.746 sec (= 0.046 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.388 sec (= 0.040 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 994 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 144
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.817918 0.594252
H 1.922002 -0.105679 -1.005464
H 1.922002 0.923597 0.411212
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.545641568513949 1.122974332578296
6 H 1.0000 0 1.008 3.632057536502408 -0.199703515553705 -1.900052029767453
7 H 1.0000 0 1.008 3.632057536502408 1.745345084067653 0.777077697189158
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 144.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 144.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3834747760 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.692e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1860626590 0.000000000000 0.00959781 0.00069496 0.0736447 0.7000
1 -79.1878725439 -0.001809884860 0.00872300 0.00066711 0.0608217 0.7000
***Turning on DIIS***
2 -79.1894165356 -0.001543991734 0.02340576 0.00189534 0.0489174 0.0000
3 -79.1956525521 -0.006236016500 0.01052647 0.00100692 0.0165067 0.0000
4 -79.1943961870 0.001256365102 0.00423675 0.00040913 0.0037707 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19481938 -0.0004231904 0.000695 0.000695 0.002240 0.000231
*** Restarting incremental Fock matrix formation ***
6 -79.19457961 0.0002397703 0.000092 0.000119 0.000261 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19457971 Eh -2154.99407 eV
Components:
Nuclear Repulsion : 42.38347478 Eh 1153.31298 eV
Electronic Energy : -121.57805449 Eh -3308.30705 eV
One Electron Energy: -189.23782912 Eh -5149.42312 eV
Two Electron Energy: 67.65977463 Eh 1841.11607 eV
Virial components:
Potential Energy : -158.54522651 Eh -4314.23494 eV
Kinetic Energy : 79.35064680 Eh 2159.24087 eV
Virial Ratio : 1.99803320
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0243e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2822e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4709e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.9532e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.0929e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.209630 -305.0295
1 2.0000 -11.209074 -305.0144
2 2.0000 -1.022078 -27.8122
3 2.0000 -0.847399 -23.0589
4 2.0000 -0.598560 -16.2876
5 2.0000 -0.598560 -16.2876
6 2.0000 -0.506739 -13.7891
7 2.0000 -0.483612 -13.1598
8 2.0000 -0.483612 -13.1598
9 0.0000 0.241665 6.5760
10 0.0000 0.288103 7.8397
11 0.0000 0.288103 7.8397
12 0.0000 0.301348 8.2001
13 0.0000 0.379172 10.3178
14 0.0000 0.379172 10.3178
15 0.0000 0.408975 11.1288
16 0.0000 0.738468 20.0947
17 0.0000 0.752898 20.4874
18 0.0000 0.752898 20.4874
19 0.0000 0.890395 24.2289
20 0.0000 0.890395 24.2289
21 0.0000 0.957580 26.0571
22 0.0000 1.206322 32.8257
23 0.0000 1.206322 32.8257
24 0.0000 1.227636 33.4057
25 0.0000 1.259390 34.2698
26 0.0000 1.259390 34.2698
27 0.0000 1.267664 34.4949
28 0.0000 1.294630 35.2287
29 0.0000 1.720939 46.8291
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.460615
1 C : -0.460636
2 H : 0.153540
3 H : 0.153540
4 H : 0.153540
5 H : 0.153544
6 H : 0.153544
7 H : 0.153544
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.348745 s : 3.348745
pz : 1.085330 p : 3.111871
px : 0.941211
py : 1.085330
1 C s : 3.348750 s : 3.348750
pz : 1.085332 p : 3.111887
px : 0.941222
py : 1.085332
2 H s : 0.846460 s : 0.846460
3 H s : 0.846460 s : 0.846460
4 H s : 0.846460 s : 0.846460
5 H s : 0.846456 s : 0.846456
6 H s : 0.846456 s : 0.846456
7 H s : 0.846456 s : 0.846456
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.319250
1 C : -0.319271
2 H : 0.106418
3 H : 0.106418
4 H : 0.106418
5 H : 0.106422
6 H : 0.106422
7 H : 0.106422
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983227 s : 2.983227
pz : 1.135023 p : 3.336023
px : 1.065978
py : 1.135023
1 C s : 2.983232 s : 2.983232
pz : 1.135026 p : 3.336038
px : 1.065987
py : 1.135026
2 H s : 0.893582 s : 0.893582
3 H s : 0.893582 s : 0.893582
4 H s : 0.893582 s : 0.893582
5 H s : 0.893578 s : 0.893578
6 H s : 0.893578 s : 0.893578
7 H s : 0.893578 s : 0.893578
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4606 6.0000 -0.4606 3.7548 3.7548 0.0000
1 C 6.4606 6.0000 -0.4606 3.7548 3.7548 -0.0000
2 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
3 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
4 H 0.8465 1.0000 0.1535 0.9315 0.9315 0.0000
5 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
6 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
7 H 0.8465 1.0000 0.1535 0.9315 0.9315 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9096 B( 0-C , 2-H ) : 0.9645 B( 0-C , 3-H ) : 0.9645
B( 0-C , 4-H ) : 0.9645 B( 1-C , 5-H ) : 0.9645 B( 1-C , 6-H ) : 0.9645
B( 1-C , 7-H ) : 0.9645
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.338 sec
Sum of individual times .... 2.294 sec ( 98.1%)
Fock matrix formation .... 2.284 sec ( 97.7%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.194579709509
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 -0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.729 sec (= 0.045 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 13.4 %
SCF iterations ... 2.364 sec (= 0.039 min) 86.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 991 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 156
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.923597 0.411212
H 1.922002 0.105679 -1.005464
H 1.922002 0.817918 0.594252
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.745345084067653 0.777077697189158
6 H 1.0000 0 1.008 3.632057536502408 0.199703515553704 -1.900052029767454
7 H 1.0000 0 1.008 3.632057536502408 1.545641568513949 1.122974332578296
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 156.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 156.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3815485411 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.812e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1875523463 0.000000000000 0.00975509 0.00069262 0.0735825 0.7000
1 -79.1893503820 -0.001798035642 0.00884639 0.00066224 0.0607595 0.7000
***Turning on DIIS***
2 -79.1908828707 -0.001532488744 0.02370928 0.00187705 0.0488567 0.0000
3 -79.1970845218 -0.006201651099 0.01053867 0.00099293 0.0164550 0.0000
4 -79.1958229920 0.001261529834 0.00421307 0.00040404 0.0037533 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19623023 -0.0004072389 0.000572 0.000572 0.002220 0.000228
*** Restarting incremental Fock matrix formation ***
6 -79.19599641 0.0002338168 0.000081 0.000103 0.000264 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19599651 Eh -2155.03262 eV
Components:
Nuclear Repulsion : 42.38154854 Eh 1153.26057 eV
Electronic Energy : -121.57754505 Eh -3308.29319 eV
One Electron Energy: -189.23018775 Eh -5149.21519 eV
Two Electron Energy: 67.65264270 Eh 1840.92200 eV
Virial components:
Potential Energy : -158.54232827 Eh -4314.15608 eV
Kinetic Energy : 79.34633176 Eh 2159.12345 eV
Virial Ratio : 1.99810533
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.5851e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2593e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4430e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.4974e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.0751e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210164 -305.0441
1 2.0000 -11.209605 -305.0289
2 2.0000 -1.022352 -27.8196
3 2.0000 -0.847694 -23.0669
4 2.0000 -0.598476 -16.2854
5 2.0000 -0.598476 -16.2854
6 2.0000 -0.507013 -13.7965
7 2.0000 -0.484395 -13.1810
8 2.0000 -0.484395 -13.1810
9 0.0000 0.241642 6.5754
10 0.0000 0.296781 8.0758
11 0.0000 0.296781 8.0758
12 0.0000 0.301206 8.1962
13 0.0000 0.363708 9.8970
14 0.0000 0.363708 9.8970
15 0.0000 0.407774 11.0961
16 0.0000 0.738470 20.0948
17 0.0000 0.754840 20.5402
18 0.0000 0.754840 20.5402
19 0.0000 0.876035 23.8381
20 0.0000 0.876035 23.8381
21 0.0000 0.956193 26.0193
22 0.0000 1.212284 32.9879
23 0.0000 1.212284 32.9879
24 0.0000 1.226612 33.3778
25 0.0000 1.261805 34.3355
26 0.0000 1.261805 34.3355
27 0.0000 1.267537 34.4914
28 0.0000 1.301526 35.4163
29 0.0000 1.710296 46.5395
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.456723
1 C : -0.456743
2 H : 0.152243
3 H : 0.152243
4 H : 0.152243
5 H : 0.152246
6 H : 0.152246
7 H : 0.152246
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349066 s : 3.349066
pz : 1.083138 p : 3.107657
px : 0.941382
py : 1.083138
1 C s : 3.349071 s : 3.349071
pz : 1.083140 p : 3.107672
px : 0.941392
py : 1.083140
2 H s : 0.847757 s : 0.847757
3 H s : 0.847757 s : 0.847757
4 H s : 0.847757 s : 0.847757
5 H s : 0.847754 s : 0.847754
6 H s : 0.847754 s : 0.847754
7 H s : 0.847754 s : 0.847754
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317137
1 C : -0.317156
2 H : 0.105714
3 H : 0.105714
4 H : 0.105714
5 H : 0.105717
6 H : 0.105717
7 H : 0.105717
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983281 s : 2.983281
pz : 1.133801 p : 3.333856
px : 1.066253
py : 1.133801
1 C s : 2.983286 s : 2.983286
pz : 1.133804 p : 3.333870
px : 1.066262
py : 1.133804
2 H s : 0.894286 s : 0.894286
3 H s : 0.894286 s : 0.894286
4 H s : 0.894286 s : 0.894286
5 H s : 0.894283 s : 0.894283
6 H s : 0.894283 s : 0.894283
7 H s : 0.894283 s : 0.894283
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
1 C 6.4567 6.0000 -0.4567 3.7596 3.7596 -0.0000
2 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
3 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
4 H 0.8478 1.0000 0.1522 0.9311 0.9311 0.0000
5 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
6 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
7 H 0.8478 1.0000 0.1522 0.9311 0.9311 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9174 B( 0-C , 2-H ) : 0.9631 B( 0-C , 3-H ) : 0.9631
B( 0-C , 4-H ) : 0.9631 B( 1-C , 5-H ) : 0.9631 B( 1-C , 6-H ) : 0.9631
B( 1-C , 7-H ) : 0.9631
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.359 sec
Sum of individual times .... 2.309 sec ( 97.9%)
Fock matrix formation .... 2.299 sec ( 97.5%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195996509904
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.746 sec (= 0.046 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 13.2 %
SCF iterations ... 2.384 sec (= 0.040 min) 86.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 992 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 168
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -0.988910 0.210199
H 1.922002 0.312417 -0.961521
H 1.922002 0.676493 0.751321
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.868768644352687 0.397219037600355
6 H 1.0000 0 1.008 3.632057536502408 0.590382544747629 -1.817010638605411
7 H 1.0000 0 1.008 3.632057536502408 1.278386099605057 1.419791601005056
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 168.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 168.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3799971947 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.907e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1887613559 0.000000000000 0.00948832 0.00068846 0.0735318 0.7000
1 -79.1905481976 -0.001786841710 0.00858591 0.00065580 0.0607081 0.7000
***Turning on DIIS***
2 -79.1920698785 -0.001521680873 0.02298512 0.00185489 0.0488059 0.0000
3 -79.1981583440 -0.006088465509 0.01016115 0.00097871 0.0164105 0.0000
4 -79.1969426152 0.001215728794 0.00408633 0.00039915 0.0037380 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19734991 -0.0004072930 0.000545 0.000545 0.002148 0.000225
*** Restarting incremental Fock matrix formation ***
6 -79.19713761 0.0002123016 0.000064 0.000081 0.000260 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19713770 Eh -2155.06368 eV
Components:
Nuclear Repulsion : 42.37999719 Eh 1153.21835 eV
Electronic Energy : -121.57713489 Eh -3308.28203 eV
One Electron Energy: -189.22407369 Eh -5149.04882 eV
Two Electron Energy: 67.64693880 Eh 1840.76679 eV
Virial components:
Potential Energy : -158.53998875 Eh -4314.09242 eV
Kinetic Energy : 79.34285105 Eh 2159.02874 eV
Virial Ratio : 1.99816350
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.2386e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2590e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4310e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.8698e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.7539e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210593 -305.0558
1 2.0000 -11.210032 -305.0405
2 2.0000 -1.022571 -27.8256
3 2.0000 -0.847930 -23.0734
4 2.0000 -0.598406 -16.2835
5 2.0000 -0.598406 -16.2835
6 2.0000 -0.507232 -13.8025
7 2.0000 -0.485024 -13.1982
8 2.0000 -0.485024 -13.1982
9 0.0000 0.241617 6.5747
10 0.0000 0.301080 8.1928
11 0.0000 0.307965 8.3802
12 0.0000 0.307965 8.3802
13 0.0000 0.347215 9.4482
14 0.0000 0.347215 9.4482
15 0.0000 0.406822 11.0702
16 0.0000 0.738473 20.0949
17 0.0000 0.756474 20.5847
18 0.0000 0.756474 20.5847
19 0.0000 0.865434 23.5496
20 0.0000 0.865434 23.5496
21 0.0000 0.955076 25.9889
22 0.0000 1.215763 33.0826
23 0.0000 1.215763 33.0826
24 0.0000 1.225523 33.3482
25 0.0000 1.264340 34.4044
26 0.0000 1.264340 34.4044
27 0.0000 1.267397 34.4876
28 0.0000 1.307582 35.5811
29 0.0000 1.702259 46.3208
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453685
1 C : -0.453705
2 H : 0.151230
3 H : 0.151230
4 H : 0.151230
5 H : 0.151233
6 H : 0.151233
7 H : 0.151233
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349352 s : 3.349352
pz : 1.081410 p : 3.104333
px : 0.941513
py : 1.081410
1 C s : 3.349357 s : 3.349357
pz : 1.081413 p : 3.104349
px : 0.941523
py : 1.081413
2 H s : 0.848770 s : 0.848770
3 H s : 0.848770 s : 0.848770
4 H s : 0.848770 s : 0.848770
5 H s : 0.848767 s : 0.848767
6 H s : 0.848767 s : 0.848767
7 H s : 0.848767 s : 0.848767
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.315443
1 C : -0.315462
2 H : 0.105149
3 H : 0.105149
4 H : 0.105149
5 H : 0.105152
6 H : 0.105152
7 H : 0.105152
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983324 s : 2.983324
pz : 1.132823 p : 3.332119
px : 1.066472
py : 1.132823
1 C s : 2.983328 s : 2.983328
pz : 1.132826 p : 3.332134
px : 1.066481
py : 1.132826
2 H s : 0.894851 s : 0.894851
3 H s : 0.894851 s : 0.894851
4 H s : 0.894851 s : 0.894851
5 H s : 0.894848 s : 0.894848
6 H s : 0.894848 s : 0.894848
7 H s : 0.894848 s : 0.894848
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4537 6.0000 -0.4537 3.7633 3.7633 0.0000
1 C 6.4537 6.0000 -0.4537 3.7633 3.7633 -0.0000
2 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
3 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
4 H 0.8488 1.0000 0.1512 0.9308 0.9308 0.0000
5 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
6 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
7 H 0.8488 1.0000 0.1512 0.9308 0.9308 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9236 B( 0-C , 2-H ) : 0.9620 B( 0-C , 3-H ) : 0.9620
B( 0-C , 4-H ) : 0.9620 B( 1-C , 5-H ) : 0.9620 B( 1-C , 6-H ) : 0.9620
B( 1-C , 7-H ) : 0.9620
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.346 sec
Sum of individual times .... 2.299 sec ( 98.0%)
Fock matrix formation .... 2.288 sec ( 97.5%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197137698941
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.729 sec (= 0.045 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.371 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 975 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.52986 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.529860 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.922002 -1.011003 0.000000
H 1.922002 0.505501 -0.875554
H 1.922002 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.891016423240766 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.632057536502408 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.632057536502408 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.632057536502408 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.529860 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.891016 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.3794062781 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.943e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1892328924 0.000000000000 0.00969557 0.00068519 0.0735122 0.7000
1 -79.1910135288 -0.001780636404 0.00879570 0.00065122 0.0606871 0.7000
***Turning on DIIS***
2 -79.1925292536 -0.001515724749 0.02357384 0.00183987 0.0487841 0.0000
3 -79.1984776631 -0.005948409485 0.01044248 0.00097041 0.0163896 0.0000
4 -79.1973334380 0.001144225104 0.00417293 0.00039649 0.0037304 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -79.19775687 -0.0004234276 0.000634 0.000634 0.002189 0.000224
*** Restarting incremental Fock matrix formation ***
6 -79.19757230 0.0001845642 0.000074 0.000093 0.000268 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19757239 Eh -2155.07551 eV
Components:
Nuclear Repulsion : 42.37940628 Eh 1153.20227 eV
Electronic Energy : -121.57697867 Eh -3308.27778 eV
One Electron Energy: -189.22175518 Eh -5148.98573 eV
Two Electron Energy: 67.64477651 Eh 1840.70795 eV
Virial components:
Potential Energy : -158.53909724 Eh -4314.06816 eV
Kinetic Energy : 79.34152485 Eh 2158.99265 eV
Virial Ratio : 1.99818566
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.1504e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2802e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4343e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.4084e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.7263e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.210757 -305.0602
1 2.0000 -11.210195 -305.0449
2 2.0000 -1.022655 -27.8279
3 2.0000 -0.848020 -23.0758
4 2.0000 -0.598379 -16.2827
5 2.0000 -0.598379 -16.2827
6 2.0000 -0.507315 -13.8048
7 2.0000 -0.485264 -13.2047
8 2.0000 -0.485264 -13.2047
9 0.0000 0.241605 6.5744
10 0.0000 0.301030 8.1914
11 0.0000 0.315978 8.5982
12 0.0000 0.315978 8.5982
13 0.0000 0.337216 9.1761
14 0.0000 0.337216 9.1761
15 0.0000 0.406463 11.0604
16 0.0000 0.738475 20.0949
17 0.0000 0.757118 20.6022
18 0.0000 0.757118 20.6022
19 0.0000 0.861582 23.4448
20 0.0000 0.861582 23.4448
21 0.0000 0.954650 25.9774
22 0.0000 1.216816 33.1112
23 0.0000 1.216816 33.1112
24 0.0000 1.225056 33.3355
25 0.0000 1.265434 34.4342
26 0.0000 1.265434 34.4342
27 0.0000 1.267335 34.4859
28 0.0000 1.309996 35.6468
29 0.0000 1.699318 46.2408
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.452548
1 C : -0.452572
2 H : 0.150851
3 H : 0.150851
4 H : 0.150851
5 H : 0.150855
6 H : 0.150855
7 H : 0.150855
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.349467 s : 3.349467
pz : 1.080760 p : 3.103081
px : 0.941560
py : 1.080760
1 C s : 3.349472 s : 3.349472
pz : 1.080765 p : 3.103100
px : 0.941571
py : 1.080765
2 H s : 0.849149 s : 0.849149
3 H s : 0.849149 s : 0.849149
4 H s : 0.849149 s : 0.849149
5 H s : 0.849145 s : 0.849145
6 H s : 0.849145 s : 0.849145
7 H s : 0.849145 s : 0.849145
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.314799
1 C : -0.314819
2 H : 0.104935
3 H : 0.104935
4 H : 0.104935
5 H : 0.104938
6 H : 0.104938
7 H : 0.104938
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.983340 s : 2.983340
pz : 1.132452 p : 3.331459
px : 1.066555
py : 1.132452
1 C s : 2.983344 s : 2.983344
pz : 1.132455 p : 3.331475
px : 1.066564
py : 1.132455
2 H s : 0.895065 s : 0.895065
3 H s : 0.895065 s : 0.895065
4 H s : 0.895065 s : 0.895065
5 H s : 0.895062 s : 0.895062
6 H s : 0.895062 s : 0.895062
7 H s : 0.895062 s : 0.895062
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4525 6.0000 -0.4525 3.7647 3.7647 -0.0000
1 C 6.4526 6.0000 -0.4526 3.7647 3.7647 -0.0000
2 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
3 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
4 H 0.8491 1.0000 0.1509 0.9306 0.9306 0.0000
5 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
6 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
7 H 0.8491 1.0000 0.1509 0.9306 0.9306 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9260 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9615
B( 0-C , 4-H ) : 0.9615 B( 1-C , 5-H ) : 0.9615 B( 1-C , 6-H ) : 0.9615
B( 1-C , 7-H ) : 0.9615
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.353 sec
Sum of individual times .... 2.301 sec ( 97.8%)
Fock matrix formation .... 2.291 sec ( 97.4%)
Diagonalization .... 0.005 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197572392766
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 2.738 sec (= 0.046 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.378 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 986 msec
In [23]:
#function is f(x)=k/2 * (1+cos(n*x - g)) + a
fitfunc = lambda p, x: p[0] / 2 * (1 + np.cos(np.radians(p[1] * np.pi * x - p[2]))) + p[3]# Target function
errfunc = lambda p, x, y: fitfunc(p, x) - y # Error function
p0 = [1,1, 1,1] # Initial guess for the parameters
p1, success = optimize.leastsq(errfunc,
p0[:],
args=(np.round(np.arange(-180,
181,
12),1),
torsion_energy))
print("Optimized params:", p1)
#Plot it
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.plot(np.round(np.arange(-180,181,12),1),
torsion_energy,
"ro",
np.round(np.arange(-180,181,12),1),
fitfunc(p1, np.round(np.arange(-180,181,12),1)),
"r-",
c='blue',
alpha=0.5)
plt.show()
Optimized params: [ 4.58410205e-03 9.54986111e-01 4.77560751e-04 -7.91975763e+01]
Зафиттилось нормально.
Длина связи¶
Варьируем длину связи от 0.1 до 5 с шагом 0.1.
In [24]:
length_energy2 = []
for length in np.round(np.arange(0.1,5,0.1),2):
inp = f'''!HF RHF 6-31G
* int 0 1
C 0 0 0 0 0 0
C 1 0 0 {length} 0 0
H 1 2 0 1.08439 111.200 0
H 1 2 3 1.08439 111.200 120
H 1 2 3 1.08439 111.200 -120
H 2 1 3 1.08439 111.200 180
H 2 1 6 1.08439 111.200 120
H 2 1 6 1.08439 111.200 -120
*
'''
with open('orca.inp','w') as newfile:
newfile.write(inp)
energy = run_orca()
length_energy2.append(energy)
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.1 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.100000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 0.492142 -1.011003 0.000000
H 0.492142 0.505501 -0.875554
H 0.492142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 0.188972613392125 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 0.930013726653768 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 0.930013726653768 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 0.930013726653768 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.100000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.188973 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 229.9103561771 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.496e-09
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 1
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 56.8939246141 0.00000000000080591.03202279 4582.30424666 1.5983071 0.7000
1 53.4389570240 -3.454967590063119552711.61683844 6796972.07250236 1.1499069 0.7000
2 -20793.3156562911-20846.75461331512384106611.84388402 4781742.00805261 0.8358277 0.7000
3 -60406.4156523123-39613.09999602118558874630.39124429 3347219.52499737 0.6105845 0.7000
4 -100394.5303948244-39988.11474251216041212241.91403407 2343053.70398677 0.4497365 0.7000
5 -134395.4948342577-34000.96443943322828848569.63608938 1640137.60974858 0.3334217 0.7000
6 -161139.3620265107-26743.86719225300520193998.90744627 1148096.33614979 0.2484103 0.7000
***Turning on DIIS***
7 -181301.1509596827-20161.78893317206514135799.33240950 803667.44091939 0.1857734 0.7000
8 -208510.4567473506-27209.3057876678369895059.68527937 562567.21746736 0.1393401 0.7000
9 -219800.5112656838-11290.0545183332006926541.81684291 393797.05436379 0.1016924 0.7000
10 -224277.3984948248-4476.88722914105216161930.91498947 918859.79395836 0.0726845 0.0000
11 -233198.7225980599-8921.324103235034 0.04320501 0.00658514 0.0058750 0.0000
12 -232908.7134784578 290.009119602066 0.02519962 0.00485686 0.0056962 0.0000
13 -232890.5886037715 18.124874686328 0.02056557 0.00484289 0.0054777 0.0000
14 -232932.3760831827 -41.787479411258 0.02312959 0.00550285 0.0052040 0.0000
15 -232964.8035196254 -32.427436442638 0.02923293 0.00719618 0.0049438 0.0000
16 -232964.8038383633 -0.000318737904 0.03710516 0.00845189 0.0044713 0.0000
17 -232964.8056968743 -0.001858511037 0.02906443 0.00632317 0.0036713 0.0000
18 -232964.8074931074 -0.001796233060 0.02211319 0.00472374 0.0027825 0.0000
19 -232964.8086502791 -0.001157171704 0.01540547 0.00321768 0.0019807 0.0000
*** Restarting incremental Fock matrix formation ***
*** Resetting DIIS ***
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
20 -232957.07300406 7.7356462143 0.002377 0.002377 0.004578 0.000904
*** Restarting incremental Fock matrix formation ***
21 -232965.77475861 -8.7017545405 0.018074 0.006607 0.035762 0.002979
22 -232965.77480071 -0.0000421006 0.001361 0.156024 0.569939 0.054235
23 -232965.77672232 -0.0019216123 0.287230 0.402275 0.415472 0.039205
24 -232965.75516228 0.0215600381 0.983676 0.399131 0.124630 0.011782
25 -232965.75977061 -0.0046083349 0.286175 0.091305 0.044016 0.004925
26 -232965.76421855 -0.0044479348 0.372874 0.019900 0.021365 0.002853
27 -232965.76720408 -0.0029855340 0.385121 0.034504 0.031344 0.003833
28 -232965.76960594 -0.0024018594 0.370978 0.007611 0.046467 0.003909
29 -232965.77149434 -0.0018883949 0.323648 0.265768 0.526099 0.051884
30 -232965.76637120 0.0051231395 0.496189 0.194798 0.048073 0.004533
31 -232965.77175586 -0.0053846618 0.062253 0.084219 0.469295 0.038738
32 -232965.79792903 -0.0261731727 0.130611 0.194473 0.300842 0.029847
33 -232965.78211326 0.0158157722 0.629163 0.511532 0.215281 0.025892
34 -232965.78712597 -0.0050127066 0.395229 0.154601 0.323965 0.025639
35 -232965.80186639 -0.0147404211 0.205743 0.098009 0.205102 0.017867
36 -232965.81793753 -0.0160711444 0.167020 0.288462 0.235619 0.027165
37 -232965.83453021 -0.0165926772 0.119035 0.125349 0.095221 0.012754
38 -232965.85446570 -0.0199354870 0.130250 0.075173 0.117157 0.013426
39 -232965.87267571 -0.0182100136 0.150572 0.164151 0.163764 0.018702
40 -232965.88923766 -0.0165619543 0.100350 0.055692 0.077302 0.009067
*** Restarting incremental Fock matrix formation ***
41 -232956.47247389 9.4167637703 0.078998 0.038206 0.230194 0.026038
42 -232956.52352701 -0.0510531184 0.062460 0.068242 0.081539 0.012554
****Warning: large step in SOSCF, scaling down***
43 -232956.51167217 0.0118548396 0.036606 1.672734 1.556700 0.195601
44 -232956.20830485 0.3033673255 0.540153 0.981796 0.515446 0.062305
45 -232956.28125974 -0.0729548951 0.153064 0.484184 1.334693 0.112516
46 -232956.35257476 -0.0713150215 0.513548 0.242359 0.535446 0.050999
47 -232956.41056188 -0.0579871117 0.246448 0.066941 0.238679 0.022387
48 -232956.45461076 -0.0440488816 0.005844 0.012395 0.434014 0.046308
************************************************************
* SERIOUS PROBLEM IN SOSCF *
* ------------------------ *
* HUGE, UNRELIABLE STEP WAS ABOUT TO BE TAKEN *
* ABORTING THE RUN *
************************************************************
An error has occured in the SCF module
CALLING COMMAND: orca_scf orca.gbw b
RETURN CODE : 32000
ABORTING THE RUN
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.2 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.200000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 0.592142 -1.011003 0.000000
H 0.592142 0.505501 -0.875554
H 0.592142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 0.377945226784250 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 1.118986340045893 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 1.118986340045893 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 1.118986340045893 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.200000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.377945 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 133.8485196029 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.522e-07
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
found -1.196491e-10 between 28 and 24 - redoing schmidt
found 1.056821e-10 between 25 and 24 - redoing schmidt
found 1.256305e-10 between 28 and 24 - redoing schmidt
found -1.890173e-10 between 27 and 24 - redoing schmidt
ERROR IN SCHMIDT-MATRIX IS NOT UNITARY
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -33.4317337938 0.00000000000012332.56147857 703.18557080 2.0163048 0.7000
1 -34.9091968370 -1.4774630432141385.94759753 79.03267245 1.4183664 0.7000
2 -36.0330685445 -1.1238717075121984.80682815 113.17021783 0.9965192 0.7000
3 -36.8651591895 -0.8320906449572476.63448380 141.20084397 0.7001506 0.7000
4 -37.4719436779 -0.6067844884432219.01349079 126.50718453 0.4918728 0.7000
5 -37.9098658783 -0.4379222003061813.83098097 103.40400772 0.3455043 0.7000
6 -38.2236222111 -0.3137563328461426.27931673 81.30820352 0.2426565 0.7000
***Turning on DIIS***
7 -38.4472593380 -0.2236371269251098.25184333 62.60721162 0.1704009 0.7000
8 -38.6237640655 -0.176504727466883.63480201 50.37129313 0.1196462 0.7000
9 -38.7330620741 -0.1092980086412240.46483682 127.71908702 0.0838474 0.0000
10 -38.9876118986 -0.25454982442685.94366988 4.90604773 0.0060888 0.0000
11 -38.9851899438 0.00242195471629.54517155 1.68862406 0.0041753 0.0000
12 -38.9870119947 -0.001822050897 2.48915147 0.15689095 0.0031011 0.0000
13 -38.9884001798 -0.001388185094 1.65399366 0.09096741 0.0020429 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
14 -38.98894025 -0.0005400743 0.003081 0.003081 0.619170 0.033750
*** Restarting incremental Fock matrix formation ***
15 -38.98885577 0.0000844816 0.000634 0.001946 0.470930 0.028314
16 -38.98886262 -0.0000068429 0.000336 0.002611 0.433358 0.026335
17 -38.98886787 -0.0000052585 0.000248 0.002635 0.085453 0.005538
18 -38.98887080 -0.0000029211 0.000248 0.001848 0.143556 0.008766
19 -38.98887240 -0.0000016019 0.000199 0.002791 0.261901 0.016031
20 -38.98887432 -0.0000019242 0.000169 0.002123 0.088516 0.005170
21 -38.98887533 -0.0000010079 0.000113 0.000769 0.106022 0.006291
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 22 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -38.98887562 Eh -1060.94124 eV
Components:
Nuclear Repulsion : 133.84851960 Eh 3642.20338 eV
Electronic Energy : -172.83739522 Eh -4703.14463 eV
One Electron Energy: -268.02024700 Eh -7293.20170 eV
Two Electron Energy: 95.18285178 Eh 2590.05707 eV
Virial components:
Potential Energy : -136.62167226 Eh -3717.66470 eV
Kinetic Energy : 97.63279664 Eh 2656.72346 eV
Virial Ratio : 1.39934199
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.9047e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.1399e-02 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.9487e-03 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.6374e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.5343e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -21.063845 -573.1764
1 2.0000 -9.826122 -267.3824
2 2.0000 -2.073427 -56.4208
3 2.0000 -1.950741 -53.0824
4 2.0000 -1.950737 -53.0823
5 2.0000 -0.763030 -20.7631
6 2.0000 -0.419371 -11.4117
7 2.0000 -0.389998 -10.6124
8 2.0000 -0.389996 -10.6123
9 0.0000 -0.064066 -1.7433
10 0.0000 -0.064060 -1.7432
11 0.0000 0.270236 7.3535
12 0.0000 0.275645 7.5007
13 0.0000 0.289251 7.8709
14 0.0000 0.289253 7.8710
15 0.0000 0.464964 12.6523
16 0.0000 0.475219 12.9314
17 0.0000 0.475224 12.9315
18 0.0000 0.619020 16.8444
19 0.0000 0.837313 22.7844
20 0.0000 0.837321 22.7847
21 0.0000 1.057595 28.7786
22 0.0000 1.170872 31.8610
23 0.0000 1.170879 31.8612
24 0.0000 1.184694 32.2372
25 0.0000 1.638231 44.5785
26 0.0000 2.077359 56.5278
27 0.0000 2.077362 56.5279
28 0.0000 2.556640 69.5697
29 0.0000 13.383823 364.1923
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.035606
1 C : 0.031881
2 H : -0.011205
3 H : -0.011214
4 H : -0.011179
5 H : -0.011316
6 H : -0.011267
7 H : -0.011306
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 4.254846 s : 4.254846
pz : 1.259250 p : 1.709548
px : -0.808671
py : 1.258969
1 C s : 4.258857 s : 4.258857
pz : 1.258851 p : 1.709262
px : -0.808720
py : 1.259132
2 H s : 1.011205 s : 1.011205
3 H s : 1.011214 s : 1.011214
4 H s : 1.011179 s : 1.011179
5 H s : 1.011316 s : 1.011316
6 H s : 1.011267 s : 1.011267
7 H s : 1.011306 s : 1.011306
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.826566
1 C : -0.826554
2 H : 0.275548
3 H : 0.275547
4 H : 0.275569
5 H : 0.275465
6 H : 0.275507
7 H : 0.275483
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.026875 s : 3.026875
pz : 1.466134 p : 3.799691
px : 0.867448
py : 1.466109
1 C s : 3.026874 s : 3.026874
pz : 1.466107 p : 3.799680
px : 0.867441
py : 1.466131
2 H s : 0.724452 s : 0.724452
3 H s : 0.724453 s : 0.724453
4 H s : 0.724431 s : 0.724431
5 H s : 0.724535 s : 0.724535
6 H s : 0.724493 s : 0.724493
7 H s : 0.724517 s : 0.724517
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.9644 6.0000 0.0356 3.2696 3.2696 0.0000
1 C 5.9681 6.0000 0.0319 3.2803 3.2803 -0.0000
2 H 1.0112 1.0000 -0.0112 1.0023 1.0023 0.0000
3 H 1.0112 1.0000 -0.0112 1.0023 1.0023 -0.0000
4 H 1.0112 1.0000 -0.0112 1.0023 1.0023 -0.0000
5 H 1.0113 1.0000 -0.0113 1.0023 1.0023 -0.0000
6 H 1.0113 1.0000 -0.0113 1.0023 1.0023 0.0000
7 H 1.0113 1.0000 -0.0113 1.0023 1.0023 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 3.2760 B( 0-C , 2-H ) : 2.8238 B( 0-C , 3-H ) : 2.8164
B( 0-C , 4-H ) : 2.8202 B( 0-C , 5-H ) : -2.8264 B( 0-C , 6-H ) : -2.8221
B( 0-C , 7-H ) : -2.8184 B( 1-C , 2-H ) : -2.8242 B( 1-C , 3-H ) : -2.8168
B( 1-C , 4-H ) : -2.8206 B( 1-C , 5-H ) : 2.8260 B( 1-C , 6-H ) : 2.8218
B( 1-C , 7-H ) : 2.8181 B( 2-H , 6-H ) : 0.4150 B( 2-H , 7-H ) : 0.4149
B( 3-H , 5-H ) : 0.4150 B( 3-H , 6-H ) : 0.4149 B( 4-H , 5-H ) : 0.4149
B( 4-H , 7-H ) : 0.4150
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 7 sec
Total time .... 7.373 sec
Sum of individual times .... 7.318 sec ( 99.2%)
Fock matrix formation .... 7.296 sec ( 99.0%)
Diagonalization .... 0.010 sec ( 0.1%)
Density matrix formation .... 0.001 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.002 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.001 sec ( 0.0%)
DIIS solution .... 0.004 sec ( 0.1%)
SOSCF solution .... 0.005 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -38.988875619496
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00025 0.00001 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00025 0.00001 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00025
Magnitude (Debye) : 0.00064
Timings for individual modules:
Sum of individual times ... 7.772 sec (= 0.130 min)
GTO integral calculation ... 0.370 sec (= 0.006 min) 4.8 %
SCF iterations ... 7.402 sec (= 0.123 min) 95.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 75 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.3 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.300000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 0.692142 -1.011003 0.000000
H 0.692142 0.505501 -0.875554
H 0.692142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 0.566917840176375 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 1.307958953438018 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 1.307958953438018 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 1.307958953438018 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.300000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.566918 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 101.2643098015 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.648e-06
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
found 9.113070e-10 between 24 and 15 - redoing schmidt
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -57.6479139450 0.00000000000058.05131331 3.31953490 2.0468129 0.7000
1 -58.5694653951 -0.92155145012442.46257535 2.42939789 1.4632388 0.7000
2 -59.2302541495 -0.66078875437230.65925582 1.75493393 1.0409873 0.7000
3 -59.7013210241 -0.47106687465621.82679150 1.24985737 0.7410339 0.7000
4 -60.0359398757 -0.33461885157515.40897941 0.88275514 0.5277541 0.7000
5 -60.2729606074 -0.23702073174410.78958420 0.61850393 0.3759543 0.7000
6 -60.4404722682 -0.167511660747 7.48520330 0.42947965 0.2678492 0.7000
***Turning on DIIS***
7 -60.5586493661 -0.118177097887 5.13648096 0.29513184 0.1908381 0.7000
8 -60.6423096436 -0.083660277558 3.37540176 0.19491910 0.1359700 0.7000
9 -60.7099084650 -0.067598821347 6.98670583 0.40742797 0.0958254 0.0000
10 -60.8393075266 -0.129399061588 0.82468995 0.04784526 0.0046486 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
11 -60.84016301 -0.0008554863 0.002060 0.002060 0.606956 0.035018
*** Restarting incremental Fock matrix formation ***
12 -60.83877665 0.0013863662 0.000754 0.001251 0.218908 0.012604
13 -60.83877988 -0.0000032348 0.000318 0.000917 0.095268 0.005470
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -60.83878059 Eh -1655.50738 eV
Components:
Nuclear Repulsion : 101.26430980 Eh 2755.54196 eV
Electronic Energy : -162.10309039 Eh -4411.04934 eV
One Electron Energy: -253.30387980 Eh -6892.74899 eV
Two Electron Energy: 91.20078941 Eh 2481.69965 eV
Virial components:
Potential Energy : -152.88435578 Eh -4160.19482 eV
Kinetic Energy : 92.04557519 Eh 2504.68744 eV
Virial Ratio : 1.66096366
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.0742e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.4155e-02 Tolerance : 1.0000e-05
Last RMS-Density change ... 8.1869e-04 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.4248e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 8.4535e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -16.680094 -453.8884
1 2.0000 -11.478866 -312.3558
2 2.0000 -1.810091 -49.2551
3 2.0000 -1.774436 -48.2849
4 2.0000 -1.774435 -48.2848
5 2.0000 -0.849989 -23.1294
6 2.0000 -0.362681 -9.8691
7 2.0000 -0.362681 -9.8690
8 2.0000 -0.357871 -9.7382
9 0.0000 -0.095419 -2.5965
10 0.0000 -0.095418 -2.5965
11 0.0000 0.233149 6.3443
12 0.0000 0.244417 6.6509
13 0.0000 0.273672 7.4470
14 0.0000 0.273672 7.4470
15 0.0000 0.453441 12.3388
16 0.0000 0.493863 13.4387
17 0.0000 0.493864 13.4387
18 0.0000 0.670846 18.2547
19 0.0000 0.810465 22.0539
20 0.0000 0.810467 22.0539
21 0.0000 0.993842 27.0438
22 0.0000 1.101719 29.9793
23 0.0000 1.101720 29.9793
24 0.0000 1.205224 32.7958
25 0.0000 1.519853 41.3573
26 0.0000 1.807007 49.1712
27 0.0000 1.807007 49.1712
28 0.0000 1.994827 54.2820
29 0.0000 11.765232 320.1482
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.274284
1 C : 0.274251
2 H : -0.091427
3 H : -0.091421
4 H : -0.091417
5 H : -0.091431
6 H : -0.091417
7 H : -0.091422
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.097218 s : 3.097218
pz : 1.170397 p : 2.628498
px : 0.287714
py : 1.170387
1 C s : 3.097265 s : 3.097265
pz : 1.170381 p : 2.628484
px : 0.287711
py : 1.170392
2 H s : 1.091427 s : 1.091427
3 H s : 1.091421 s : 1.091421
4 H s : 1.091417 s : 1.091417
5 H s : 1.091431 s : 1.091431
6 H s : 1.091417 s : 1.091417
7 H s : 1.091422 s : 1.091422
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.754093
1 C : -0.754090
2 H : 0.251360
3 H : 0.251365
4 H : 0.251368
5 H : 0.251357
6 H : 0.251368
7 H : 0.251364
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.036825 s : 3.036825
pz : 1.440782 p : 3.717268
px : 0.835706
py : 1.440781
1 C s : 3.036824 s : 3.036824
pz : 1.440780 p : 3.717266
px : 0.835705
py : 1.440781
2 H s : 0.748640 s : 0.748640
3 H s : 0.748635 s : 0.748635
4 H s : 0.748632 s : 0.748632
5 H s : 0.748643 s : 0.748643
6 H s : 0.748632 s : 0.748632
7 H s : 0.748636 s : 0.748636
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.7257 6.0000 0.2743 2.5536 2.5536 -0.0000
1 C 5.7257 6.0000 0.2743 2.5537 2.5537 0.0000
2 H 1.0914 1.0000 -0.0914 1.0147 1.0147 0.0000
3 H 1.0914 1.0000 -0.0914 1.0147 1.0147 -0.0000
4 H 1.0914 1.0000 -0.0914 1.0147 1.0147 0.0000
5 H 1.0914 1.0000 -0.0914 1.0147 1.0147 -0.0000
6 H 1.0914 1.0000 -0.0914 1.0147 1.0147 0.0000
7 H 1.0914 1.0000 -0.0914 1.0147 1.0147 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 2.9505 B( 0-C , 2-H ) : 0.4388 B( 0-C , 3-H ) : 0.4388
B( 0-C , 4-H ) : 0.4389 B( 0-C , 5-H ) : -0.5712 B( 0-C , 6-H ) : -0.5712
B( 0-C , 7-H ) : -0.5712 B( 1-C , 2-H ) : -0.5711 B( 1-C , 3-H ) : -0.5711
B( 1-C , 4-H ) : -0.5711 B( 1-C , 5-H ) : 0.4389 B( 1-C , 6-H ) : 0.4389
B( 1-C , 7-H ) : 0.4389 B( 2-H , 6-H ) : 0.4926 B( 2-H , 7-H ) : 0.4923
B( 3-H , 5-H ) : 0.4926 B( 3-H , 6-H ) : 0.4923 B( 4-H , 5-H ) : 0.4923
B( 4-H , 7-H ) : 0.4925
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 4 sec
Total time .... 4.825 sec
Sum of individual times .... 4.785 sec ( 99.2%)
Fock matrix formation .... 4.768 sec ( 98.8%)
Diagonalization .... 0.009 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.001 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -60.838780588865
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00001 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00001 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00002
Timings for individual modules:
Sum of individual times ... 5.210 sec (= 0.087 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 6.9 %
SCF iterations ... 4.851 sec (= 0.081 min) 93.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 5 seconds 463 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.4 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.400000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 0.792142 -1.011003 0.000000
H 0.792142 0.505501 -0.875554
H 0.792142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 0.755890453568501 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 1.496931566830143 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 1.496931566830143 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 1.496931566830143 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.400000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.755890 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 84.5559083449 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.793e-06
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -68.4436311722 0.000000000000 2.52349887 0.14439852 0.3965666 0.7000
1 -68.4839046749 -0.040273502665 1.78519107 0.10147961 0.2839535 0.7000
2 -68.5134442583 -0.029539583403 1.23043234 0.06982848 0.2015816 0.7000
***Turning on DIIS***
3 -68.5348014380 -0.021357179737 0.84350136 0.04785607 0.1429866 0.7000
4 -68.6227151329 -0.087913694891 0.57090179 0.03239416 0.1013741 0.7000
5 -68.6323634595 -0.009648326618 1.19541280 0.06835431 0.0712921 0.0000
6 -68.5898653567 0.042498102836 0.15612531 0.00942747 0.0042236 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
7 -68.58879730 0.0010680596 0.001373 0.001373 0.116894 0.007025
*** Restarting incremental Fock matrix formation ***
8 -68.58792324 0.0008740570 0.000253 0.000513 0.042517 0.002573
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -68.58792400 Eh -1866.37230 eV
Components:
Nuclear Repulsion : 84.55590834 Eh 2300.88324 eV
Electronic Energy : -153.14383234 Eh -4167.25554 eV
One Electron Energy: -240.07655019 Eh -6532.81505 eV
Two Electron Energy: 86.93271785 Eh 2365.55952 eV
Virial components:
Potential Energy : -156.83830898 Eh -4267.78736 eV
Kinetic Energy : 88.25038498 Eh 2401.41506 eV
Virial Ratio : 1.77719688
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.5500e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.2833e-02 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.3627e-03 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.2243e-04 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.7148e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -14.338569 -390.1723
1 2.0000 -11.962660 -325.5205
2 2.0000 -1.648621 -44.8612
3 2.0000 -1.631132 -44.3854
4 2.0000 -1.631131 -44.3853
5 2.0000 -0.904184 -24.6041
6 2.0000 -0.337594 -9.1864
7 2.0000 -0.337594 -9.1864
8 2.0000 -0.313976 -8.5437
9 0.0000 -0.135400 -3.6844
10 0.0000 -0.135397 -3.6843
11 0.0000 0.180049 4.8994
12 0.0000 0.207632 5.6500
13 0.0000 0.253582 6.9003
14 0.0000 0.253582 6.9003
15 0.0000 0.440249 11.9798
16 0.0000 0.512777 13.9534
17 0.0000 0.512779 13.9534
18 0.0000 0.704694 19.1757
19 0.0000 0.774552 21.0766
20 0.0000 0.774555 21.0767
21 0.0000 0.976273 26.5657
22 0.0000 0.999183 27.1891
23 0.0000 1.031400 28.0658
24 0.0000 1.031403 28.0659
25 0.0000 1.233065 33.5534
26 0.0000 1.565776 42.6069
27 0.0000 1.565777 42.6070
28 0.0000 1.658593 45.1326
29 0.0000 11.266825 306.5859
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.446952
1 C : 0.446948
2 H : -0.149007
3 H : -0.148980
4 H : -0.148961
5 H : -0.149012
6 H : -0.148960
7 H : -0.148979
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 2.949458 s : 2.949458
pz : 1.089361 p : 2.603590
px : 0.424877
py : 1.089353
1 C s : 2.949463 s : 2.949463
pz : 1.089351 p : 2.603589
px : 0.424876
py : 1.089362
2 H s : 1.149007 s : 1.149007
3 H s : 1.148980 s : 1.148980
4 H s : 1.148961 s : 1.148961
5 H s : 1.149012 s : 1.149012
6 H s : 1.148960 s : 1.148960
7 H s : 1.148979 s : 1.148979
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.662121
1 C : -0.662121
2 H : 0.220689
3 H : 0.220709
4 H : 0.220723
5 H : 0.220685
6 H : 0.220725
7 H : 0.220710
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.030934 s : 3.030934
pz : 1.409329 p : 3.631187
px : 0.812530
py : 1.409328
1 C s : 3.030934 s : 3.030934
pz : 1.409328 p : 3.631187
px : 0.812530
py : 1.409329
2 H s : 0.779311 s : 0.779311
3 H s : 0.779291 s : 0.779291
4 H s : 0.779277 s : 0.779277
5 H s : 0.779315 s : 0.779315
6 H s : 0.779275 s : 0.779275
7 H s : 0.779290 s : 0.779290
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.5530 6.0000 0.4470 2.5399 2.5399 -0.0000
1 C 5.5531 6.0000 0.4469 2.5400 2.5400 -0.0000
2 H 1.1490 1.0000 -0.1490 1.0202 1.0202 -0.0000
3 H 1.1490 1.0000 -0.1490 1.0202 1.0202 0.0000
4 H 1.1490 1.0000 -0.1490 1.0202 1.0202 0.0000
5 H 1.1490 1.0000 -0.1490 1.0202 1.0202 0.0000
6 H 1.1490 1.0000 -0.1490 1.0202 1.0202 -0.0000
7 H 1.1490 1.0000 -0.1490 1.0202 1.0202 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 3.0999 B( 0-C , 2-H ) : 0.1374 B( 0-C , 3-H ) : 0.1374
B( 0-C , 4-H ) : 0.1374 B( 0-C , 5-H ) : -0.3241 B( 0-C , 6-H ) : -0.3240
B( 0-C , 7-H ) : -0.3240 B( 1-C , 2-H ) : -0.3241 B( 1-C , 3-H ) : -0.3240
B( 1-C , 4-H ) : -0.3240 B( 1-C , 5-H ) : 0.1374 B( 1-C , 6-H ) : 0.1374
B( 1-C , 7-H ) : 0.1374 B( 2-H , 6-H ) : 0.5315 B( 2-H , 7-H ) : 0.5296
B( 3-H , 5-H ) : 0.5316 B( 3-H , 6-H ) : 0.5295 B( 4-H , 5-H ) : 0.5295
B( 4-H , 7-H ) : 0.5315
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 3 sec
Total time .... 3.201 sec
Sum of individual times .... 3.153 sec ( 98.5%)
Fock matrix formation .... 3.141 sec ( 98.1%)
Diagonalization .... 0.006 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -68.587923995107
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00001 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00001 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00001
Magnitude (Debye) : 0.00003
Timings for individual modules:
Sum of individual times ... 3.585 sec (= 0.060 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 10.0 %
SCF iterations ... 3.225 sec (= 0.054 min) 90.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 834 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.5 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.500000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 0.892142 -1.011003 0.000000
H 0.892142 0.505501 -0.875554
H 0.892142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 0.944863066960626 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 1.685904180222268 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 1.685904180222268 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 1.685904180222268 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.500000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.944863 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 74.2157412114 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.177e-05
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -71.9373437242 0.000000000000 0.25023176 0.01554798 0.0707871 0.7000
1 -71.9563542490 -0.019010524874 0.16701052 0.01260536 0.0534535 0.7000
***Turning on DIIS***
2 -71.9748883679 -0.018534118900 0.32454625 0.03384491 0.0450253 0.0000
3 -72.0363028540 -0.061414486022 0.12975254 0.01776418 0.0315732 0.0000
4 -71.9271351154 0.109167738575 0.12677448 0.01885079 0.0226003 0.0000
5 -71.7540719943 0.173063121134 0.22542273 0.02627053 0.0149132 0.0000
6 -72.0340787159 -0.280006721590 0.17605307 0.01245863 0.0090780 0.0000
7 -71.9557389373 0.078339778510 0.13067558 0.01186861 0.0051779 0.0000
8 -72.0374850970 -0.081746159641 0.05415979 0.00450178 0.0042709 0.0000
9 -72.0803720751 -0.042886978074 0.01169079 0.00140217 0.0030140 0.0000
10 -72.1126073519 -0.032235276895 0.00334181 0.00045533 0.0035271 0.0000
11 -72.1569668849 -0.044359532966 0.01319191 0.00157948 0.0037044 0.0000
12 -72.1259638797 0.031003005168 0.01683624 0.00195920 0.0045053 0.0000
13 -72.1570770050 -0.031113125253 0.00697997 0.00100461 0.0051256 0.0000
14 -72.1457566935 0.011320311506 0.00535808 0.00060118 0.0041085 0.0000
15 -72.1272048643 0.018551829207 0.00422995 0.00055472 0.0034534 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
16 -72.11505174 0.0121531202 0.001899 0.001899 0.007679 0.000787
*** Restarting incremental Fock matrix formation ***
17 -72.11084011 0.0042116337 0.004046 0.035729 0.037251 0.004124
18 -72.11297395 -0.0021338396 0.009912 0.061120 0.061949 0.006950
19 -72.11043361 0.0025403406 0.001258 0.002948 0.005048 0.000658
20 -72.11045112 -0.0000175086 0.000886 0.006372 0.012920 0.001414
21 -72.11046568 -0.0000145592 0.000092 0.000178 0.000574 0.000072
22 -72.11046583 -0.0000001511 0.000052 0.000465 0.000897 0.000112
23 -72.11046619 -0.0000003578 0.000105 0.000959 0.001407 0.000182
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 24 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -72.11046573 Eh -1962.22553 eV
Components:
Nuclear Repulsion : 74.21574121 Eh 2019.51299 eV
Electronic Energy : -146.32620695 Eh -3981.73852 eV
One Electron Energy: -232.34784752 Eh -6322.50636 eV
Two Electron Energy: 86.02164057 Eh 2340.76784 eV
Virial components:
Potential Energy : -161.55321356 Eh -4396.08643 eV
Kinetic Energy : 89.44274782 Eh 2433.86090 eV
Virial Ratio : 1.80621926
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.5181e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.1817e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.5776e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.4051e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.1586e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -12.707657 -345.7929
1 2.0000 -11.662333 -317.3482
2 2.0000 -1.437150 -39.1068
3 2.0000 -1.332991 -36.2725
4 2.0000 -1.332967 -36.2719
5 2.0000 -0.842544 -22.9268
6 2.0000 -0.350591 -9.5401
7 2.0000 -0.243107 -6.6153
8 2.0000 -0.243104 -6.6152
9 0.0000 -0.130897 -3.5619
10 0.0000 -0.130855 -3.5608
11 0.0000 0.088122 2.3979
12 0.0000 0.248458 6.7609
13 0.0000 0.268216 7.2985
14 0.0000 0.268227 7.2988
15 0.0000 0.459112 12.4931
16 0.0000 0.541139 14.7251
17 0.0000 0.573544 15.6069
18 0.0000 0.573567 15.6075
19 0.0000 0.789958 21.4959
20 0.0000 0.789998 21.4969
21 0.0000 0.914307 24.8795
22 0.0000 1.002584 27.2817
23 0.0000 1.002627 27.2829
24 0.0000 1.070258 29.1232
25 0.0000 1.312825 35.7238
26 0.0000 1.535931 41.7948
27 0.0000 1.535951 41.7954
28 0.0000 1.594188 43.3801
29 0.0000 10.159753 276.4609
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.206883
1 C : 0.206877
2 H : -0.069491
3 H : -0.068871
4 H : -0.068511
5 H : -0.069162
6 H : -0.068784
7 H : -0.068941
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.024449 s : 3.024449
pz : 0.900007 p : 2.768668
px : 0.968338
py : 0.900323
1 C s : 3.024464 s : 3.024464
pz : 0.900264 p : 2.768659
px : 0.968335
py : 0.900060
2 H s : 1.069491 s : 1.069491
3 H s : 1.068871 s : 1.068871
4 H s : 1.068511 s : 1.068511
5 H s : 1.069162 s : 1.069162
6 H s : 1.068784 s : 1.068784
7 H s : 1.068941 s : 1.068941
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.743599
1 C : -0.743596
2 H : 0.247436
3 H : 0.247939
4 H : 0.248228
5 H : 0.247726
6 H : 0.247990
7 H : 0.247877
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.876436 s : 2.876436
pz : 1.334666 p : 3.867163
px : 1.197803
py : 1.334694
1 C s : 2.876436 s : 2.876436
pz : 1.334673 p : 3.867160
px : 1.197803
py : 1.334685
2 H s : 0.752564 s : 0.752564
3 H s : 0.752061 s : 0.752061
4 H s : 0.751772 s : 0.751772
5 H s : 0.752274 s : 0.752274
6 H s : 0.752010 s : 0.752010
7 H s : 0.752123 s : 0.752123
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.7931 6.0000 0.2069 2.9233 2.9233 -0.0000
1 C 5.7931 6.0000 0.2069 2.9233 2.9233 -0.0000
2 H 1.0695 1.0000 -0.0695 1.0132 1.0132 0.0000
3 H 1.0689 1.0000 -0.0689 1.0133 1.0133 -0.0000
4 H 1.0685 1.0000 -0.0685 1.0134 1.0134 0.0000
5 H 1.0692 1.0000 -0.0692 1.0133 1.0133 -0.0000
6 H 1.0688 1.0000 -0.0688 1.0134 1.0134 0.0000
7 H 1.0689 1.0000 -0.0689 1.0133 1.0133 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 2.5200 B( 0-C , 2-H ) : 0.2593 B( 0-C , 3-H ) : 0.2589
B( 0-C , 4-H ) : 0.2587 B( 0-C , 5-H ) : -0.1244 B( 0-C , 6-H ) : -0.1246
B( 0-C , 7-H ) : -0.1245 B( 1-C , 2-H ) : -0.1246 B( 1-C , 3-H ) : -0.1245
B( 1-C , 4-H ) : -0.1244 B( 1-C , 5-H ) : 0.2590 B( 1-C , 6-H ) : 0.2589
B( 1-C , 7-H ) : 0.2590 B( 2-H , 5-H ) : 0.2853 B( 2-H , 6-H ) : 0.3135
B( 2-H , 7-H ) : 0.3137 B( 3-H , 5-H ) : 0.3137 B( 3-H , 6-H ) : 0.3132
B( 3-H , 7-H ) : 0.2859 B( 4-H , 5-H ) : 0.3136 B( 4-H , 6-H ) : 0.2864
B( 4-H , 7-H ) : 0.3132
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 7 sec
Total time .... 7.695 sec
Sum of individual times .... 7.648 sec ( 99.4%)
Fock matrix formation .... 7.623 sec ( 99.1%)
Diagonalization .... 0.012 sec ( 0.2%)
Density matrix formation .... 0.001 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.006 sec ( 0.1%)
SOSCF solution .... 0.005 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -72.110465734274
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00001 -0.00091 0.00032
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00001 -0.00091 0.00032
-----------------------------------------
Magnitude (a.u.) : 0.00097
Magnitude (Debye) : 0.00245
Timings for individual modules:
Sum of individual times ... 8.083 sec (= 0.135 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 4.5 %
SCF iterations ... 7.720 sec (= 0.129 min) 95.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 372 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.6 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.600000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 0.992142 -1.011003 0.000000
H 0.992142 0.505501 -0.875554
H 0.992142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 1.133835680352751 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 1.874876793614393 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 1.874876793614393 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 1.874876793614393 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.600000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.133836 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 67.0806452341 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.967e-05
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -74.2214616183 0.000000000000 0.06522845 0.01100224 0.0781625 0.7000
1 -74.2462011483 -0.024739530050 0.07369326 0.01129924 0.0590869 0.7000
***Turning on DIIS***
2 -74.2687562917 -0.022555143333 0.22872234 0.03335051 0.0448508 0.0000
3 -74.2842722426 -0.015515950979 0.14856193 0.02014080 0.0251001 0.0000
4 -74.3653540067 -0.081081764015 0.06029952 0.00848947 0.0116503 0.0000
5 -74.3281563247 0.037197681929 0.04516711 0.00633499 0.0050141 0.0000
6 -74.3489229878 -0.020766663079 0.01040155 0.00163692 0.0023706 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
7 -74.35711285 -0.0081898602 0.002560 0.002560 0.062523 0.006508
*** Restarting incremental Fock matrix formation ***
8 -74.36276258 -0.0056497304 0.006309 0.126174 0.199330 0.022194
9 -74.38795047 -0.0251878907 0.026851 0.172647 0.276725 0.029649
10 -74.36117019 0.0267802832 0.001791 0.010643 0.030518 0.003353
11 -74.36126449 -0.0000943086 0.001949 0.096510 0.154395 0.020541
12 -74.36682982 -0.0055653246 0.021544 0.106382 0.169309 0.022270
13 -74.36121215 0.0056176719 0.000169 0.000856 0.006171 0.000591
14 -74.36121319 -0.0000010429 0.000134 0.162807 1.652842 0.163352
15 -74.35975649 0.0014566952 0.025558 0.165013 1.651046 0.163918
16 -74.36121759 -0.0014610998 0.000605 0.008993 0.055839 0.005264
17 -74.36126606 -0.0000484612 0.001285 0.010574 0.031655 0.003177
18 -74.36116260 0.0001034565 0.001760 0.104558 0.314856 0.031782
19 -74.36340728 -0.0022446801 0.014924 0.094849 0.266913 0.027507
20 -74.36119095 0.0022163252 0.002266 0.014986 0.118911 0.011198
21 -74.36120800 -0.0000170459 0.001103 0.005319 0.047992 0.004496
22 -74.36121282 -0.0000048152 0.000225 0.002005 0.012859 0.001276
23 -74.36121276 0.0000000531 0.000068 0.005237 0.033550 0.003326
24 -74.36121263 0.0000001316 0.000621 0.004622 0.029300 0.002906
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 25 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -74.36121279 Eh -2023.47147 eV
Components:
Nuclear Repulsion : 67.08064523 Eh 1825.35716 eV
Electronic Energy : -141.44185803 Eh -3848.82863 eV
One Electron Energy: -226.15257763 Eh -6153.92450 eV
Two Electron Energy: 84.71071961 Eh 2305.09587 eV
Virial components:
Potential Energy : -162.82630721 Eh -4430.72907 eV
Kinetic Energy : 88.46509442 Eh 2407.25760 eV
Virial Ratio : 1.84057123
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.6227e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.1422e-03 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.1324e-04 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.6899e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.8351e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.804701 -321.2222
1 2.0000 -11.353967 -308.9571
2 2.0000 -1.329798 -36.1857
3 2.0000 -1.100606 -29.9490
4 2.0000 -1.100603 -29.9489
5 2.0000 -0.804840 -21.9008
6 2.0000 -0.554999 -15.1023
7 2.0000 -0.158064 -4.3011
8 2.0000 -0.158055 -4.3009
9 0.0000 -0.128416 -3.4944
10 0.0000 -0.128411 -3.4942
11 0.0000 0.097555 2.6546
12 0.0000 0.270342 7.3564
13 0.0000 0.280805 7.6411
14 0.0000 0.280806 7.6411
15 0.0000 0.453811 12.3488
16 0.0000 0.464876 12.6499
17 0.0000 0.648361 17.6428
18 0.0000 0.648366 17.6429
19 0.0000 0.800757 21.7897
20 0.0000 0.800759 21.7898
21 0.0000 0.979474 26.6529
22 0.0000 0.979477 26.6529
23 0.0000 1.015708 27.6388
24 0.0000 1.141871 31.0719
25 0.0000 1.397616 38.0311
26 0.0000 1.510225 41.0953
27 0.0000 1.510226 41.0953
28 0.0000 1.545785 42.0629
29 0.0000 7.498457 204.0434
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.174831
1 C : 0.174957
2 H : -0.058256
3 H : -0.058119
4 H : -0.058259
5 H : -0.058334
6 H : -0.058342
7 H : -0.058478
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.114709 s : 3.114709
pz : 0.743232 p : 2.710461
px : 1.223955
py : 0.743274
1 C s : 3.114712 s : 3.114712
pz : 0.743229 p : 2.710331
px : 1.223946
py : 0.743155
2 H s : 1.058256 s : 1.058256
3 H s : 1.058119 s : 1.058119
4 H s : 1.058259 s : 1.058259
5 H s : 1.058334 s : 1.058334
6 H s : 1.058342 s : 1.058342
7 H s : 1.058478 s : 1.058478
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.700005
1 C : -0.699971
2 H : 0.233389
3 H : 0.233411
4 H : 0.233380
5 H : 0.233306
6 H : 0.233300
7 H : 0.233191
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.788159 s : 2.788159
pz : 1.246705 p : 3.911846
px : 1.418445
py : 1.246695
1 C s : 2.788156 s : 2.788156
pz : 1.246681 p : 3.911815
px : 1.418457
py : 1.246677
2 H s : 0.766611 s : 0.766611
3 H s : 0.766589 s : 0.766589
4 H s : 0.766620 s : 0.766620
5 H s : 0.766694 s : 0.766694
6 H s : 0.766700 s : 0.766700
7 H s : 0.766809 s : 0.766809
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.8252 6.0000 0.1748 2.6360 2.6360 -0.0000
1 C 5.8250 6.0000 0.1750 2.6359 2.6359 -0.0000
2 H 1.0583 1.0000 -0.0583 1.0176 1.0176 0.0000
3 H 1.0581 1.0000 -0.0581 1.0176 1.0176 0.0000
4 H 1.0583 1.0000 -0.0583 1.0176 1.0176 -0.0000
5 H 1.0583 1.0000 -0.0583 1.0175 1.0175 0.0000
6 H 1.0583 1.0000 -0.0583 1.0175 1.0175 -0.0000
7 H 1.0585 1.0000 -0.0585 1.0175 1.0175 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 2.8410 B( 0-C , 2-H ) : 0.1246 B( 0-C , 3-H ) : 0.1251
B( 0-C , 4-H ) : 0.1247 B( 0-C , 5-H ) : -0.1931 B( 0-C , 6-H ) : -0.1931
B( 0-C , 7-H ) : -0.1932 B( 1-C , 2-H ) : -0.1932 B( 1-C , 3-H ) : -0.1930
B( 1-C , 4-H ) : -0.1932 B( 1-C , 5-H ) : 0.1247 B( 1-C , 6-H ) : 0.1247
B( 1-C , 7-H ) : 0.1249 B( 2-H , 5-H ) : 0.5615 B( 2-H , 6-H ) : 0.2329
B( 2-H , 7-H ) : 0.2331 B( 3-H , 5-H ) : 0.2329 B( 3-H , 6-H ) : 0.2329
B( 3-H , 7-H ) : 0.5611 B( 4-H , 5-H ) : 0.2329 B( 4-H , 6-H ) : 0.5615
B( 4-H , 7-H ) : 0.2331
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 8 sec
Total time .... 8.034 sec
Sum of individual times .... 7.988 sec ( 99.4%)
Fock matrix formation .... 7.968 sec ( 99.2%)
Diagonalization .... 0.006 sec ( 0.1%)
Density matrix formation .... 0.001 sec ( 0.0%)
Population analysis .... 0.002 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.0%)
SOSCF solution .... 0.009 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -74.361212793009
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00066 -0.00027 -0.00042
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00066 -0.00027 -0.00042
-----------------------------------------
Magnitude (a.u.) : 0.00083
Magnitude (Debye) : 0.00211
Timings for individual modules:
Sum of individual times ... 8.419 sec (= 0.140 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 4.3 %
SCF iterations ... 8.060 sec (= 0.134 min) 95.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 680 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.7 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.700000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.092142 -1.011003 0.000000
H 1.092142 0.505501 -0.875554
H 1.092142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 1.322808293744876 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 2.063849407006519 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 2.063849407006519 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 2.063849407006519 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.700000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.322808 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 61.7971889307 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.137e-04
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -75.6651223138 0.000000000000 0.06792415 0.01018713 0.0332329 0.7000
1 -75.6721795502 -0.007057236427 0.06618238 0.00980806 0.0259154 0.7000
***Turning on DIIS***
2 -75.6778519748 -0.005672424571 0.17583060 0.02598541 0.0195727 0.0000
3 -75.6937670245 -0.015915049758 0.03463829 0.00528501 0.0139947 0.0000
4 -75.6838400302 0.009926994374 0.03824615 0.00518544 0.0044140 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -75.68948452 -0.0056444938 0.003190 0.003190 0.019555 0.002142
*** Restarting incremental Fock matrix formation ***
6 -75.69523615 -0.0057516269 0.000990 0.019808 0.027278 0.002427
7 -75.69550578 -0.0002696341 0.004936 0.022641 0.025280 0.002785
8 -75.69523622 0.0002695677 0.000493 0.008482 0.015532 0.001869
9 -75.69539705 -0.0001608340 0.002677 0.012011 0.014179 0.002193
10 -75.69524483 0.0001522253 0.000989 0.024063 0.026499 0.003173
11 -75.69564782 -0.0004029899 0.005532 0.028653 0.032057 0.003724
12 -75.69522970 0.0004181207 0.000366 0.000961 0.004620 0.000353
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -75.69522978 Eh -2059.77192 eV
Components:
Nuclear Repulsion : 61.79718893 Eh 1681.58700 eV
Electronic Energy : -137.49241872 Eh -3741.35892 eV
One Electron Energy: -219.18748551 Eh -5964.39470 eV
Two Electron Energy: 81.69506679 Eh 2223.03578 eV
Virial components:
Potential Energy : -162.01684026 Eh -4408.70236 eV
Kinetic Energy : 86.32161047 Eh 2348.93044 eV
Virial Ratio : 1.87689779
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.9822e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.9668e-03 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.6315e-04 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.4845e-04 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.4020e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.477988 -312.3319
1 2.0000 -11.285029 -307.0812
2 2.0000 -1.354926 -36.8694
3 2.0000 -1.006744 -27.3949
4 2.0000 -1.006744 -27.3949
5 2.0000 -0.831260 -22.6197
6 2.0000 -0.689194 -18.7539
7 2.0000 -0.123480 -3.3601
8 2.0000 -0.123480 -3.3601
9 0.0000 -0.158344 -4.3088
10 0.0000 -0.158344 -4.3088
11 0.0000 0.102704 2.7947
12 0.0000 0.259770 7.0687
13 0.0000 0.268993 7.3197
14 0.0000 0.268993 7.3197
15 0.0000 0.419475 11.4145
16 0.0000 0.453225 12.3329
17 0.0000 0.692670 18.8485
18 0.0000 0.692670 18.8485
19 0.0000 0.778748 21.1908
20 0.0000 0.778748 21.1908
21 0.0000 0.937537 25.5117
22 0.0000 0.937538 25.5117
23 0.0000 1.043023 28.3821
24 0.0000 1.142959 31.1015
25 0.0000 1.409260 38.3479
26 0.0000 1.409260 38.3479
27 0.0000 1.452342 39.5202
28 0.0000 1.468722 39.9660
29 0.0000 4.789045 130.3165
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.232932
1 C : 0.232887
2 H : -0.077654
3 H : -0.077607
4 H : -0.077642
5 H : -0.077624
6 H : -0.077632
7 H : -0.077660
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.194306 s : 3.194306
pz : 0.692287 p : 2.572762
px : 1.188150
py : 0.692325
1 C s : 3.194307 s : 3.194307
pz : 0.692342 p : 2.572805
px : 1.188159
py : 0.692304
2 H s : 1.077654 s : 1.077654
3 H s : 1.077607 s : 1.077607
4 H s : 1.077642 s : 1.077642
5 H s : 1.077624 s : 1.077624
6 H s : 1.077632 s : 1.077632
7 H s : 1.077660 s : 1.077660
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.579047
1 C : -0.579068
2 H : 0.193015
3 H : 0.193026
4 H : 0.193024
5 H : 0.193022
6 H : 0.193015
7 H : 0.193012
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.815057 s : 2.815057
pz : 1.188689 p : 3.763989
px : 1.386618
py : 1.188682
1 C s : 2.815059 s : 2.815059
pz : 1.188690 p : 3.764010
px : 1.386622
py : 1.188698
2 H s : 0.806985 s : 0.806985
3 H s : 0.806974 s : 0.806974
4 H s : 0.806976 s : 0.806976
5 H s : 0.806978 s : 0.806978
6 H s : 0.806985 s : 0.806985
7 H s : 0.806988 s : 0.806988
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.7671 6.0000 0.2329 2.4390 2.4390 -0.0000
1 C 5.7671 6.0000 0.2329 2.4391 2.4391 0.0000
2 H 1.0777 1.0000 -0.0777 1.0264 1.0264 0.0000
3 H 1.0776 1.0000 -0.0776 1.0264 1.0264 -0.0000
4 H 1.0776 1.0000 -0.0776 1.0264 1.0264 0.0000
5 H 1.0776 1.0000 -0.0776 1.0264 1.0264 0.0000
6 H 1.0776 1.0000 -0.0776 1.0264 1.0264 0.0000
7 H 1.0777 1.0000 -0.0777 1.0264 1.0264 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 2.9075 B( 0-C , 5-H ) : -0.2308 B( 0-C , 6-H ) : -0.2308
B( 0-C , 7-H ) : -0.2309 B( 1-C , 2-H ) : -0.2309 B( 1-C , 3-H ) : -0.2308
B( 1-C , 4-H ) : -0.2309 B( 2-H , 5-H ) : 0.6314 B( 2-H , 6-H ) : 0.2317
B( 2-H , 7-H ) : 0.2318 B( 3-H , 5-H ) : 0.2317 B( 3-H , 6-H ) : 0.2317
B( 3-H , 7-H ) : 0.6313 B( 4-H , 5-H ) : 0.2317 B( 4-H , 6-H ) : 0.6314
B( 4-H , 7-H ) : 0.2318
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 4 sec
Total time .... 4.309 sec
Sum of individual times .... 4.260 sec ( 98.9%)
Fock matrix formation .... 4.248 sec ( 98.6%)
Diagonalization .... 0.004 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.005 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -75.695229784970
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00005 -0.00009 -0.00007
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00005 -0.00009 -0.00007
-----------------------------------------
Magnitude (a.u.) : 0.00012
Magnitude (Debye) : 0.00031
Timings for individual modules:
Sum of individual times ... 4.711 sec (= 0.079 min)
GTO integral calculation ... 0.377 sec (= 0.006 min) 8.0 %
SCF iterations ... 4.334 sec (= 0.072 min) 92.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 4 seconds 964 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.8 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.800000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.192142 -1.011003 0.000000
H 1.192142 0.505501 -0.875554
H 1.192142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 1.511780907137001 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 2.252822020398644 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 2.252822020398644 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 2.252822020398644 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.800000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.511781 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 57.6888586556 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.482e-04
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -76.4247843196 0.000000000000 0.06420175 0.00973288 0.0318205 0.7000
1 -76.4289594612 -0.004175141597 0.05970801 0.00903114 0.0242169 0.7000
***Turning on DIIS***
2 -76.4320626867 -0.003103225542 0.15083494 0.02288319 0.0177451 0.0000
3 -76.4289109401 0.003151746610 0.01644255 0.00232475 0.0105876 0.0000
4 -76.4344480666 -0.005537126518 0.02002390 0.00330977 0.0029314 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
5 -76.43721380 -0.0027657347 0.001369 0.001369 0.009238 0.001233
*** Restarting incremental Fock matrix formation ***
6 -76.44050162 -0.0032878150 0.000728 0.007939 0.018568 0.001575
7 -76.44051478 -0.0000131596 0.001301 0.006155 0.017625 0.001516
8 -76.44049559 0.0000191816 0.000296 0.002117 0.009234 0.000773
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -76.44049585 Eh -2080.05164 eV
Components:
Nuclear Repulsion : 57.68885866 Eh 1569.79365 eV
Electronic Energy : -134.12935450 Eh -3649.84529 eV
One Electron Energy: -212.83469072 Eh -5791.52637 eV
Two Electron Energy: 78.70533621 Eh 2141.68108 eV
Virial components:
Potential Energy : -160.92244692 Eh -4378.92240 eV
Kinetic Energy : 84.48195107 Eh 2298.87076 eV
Virial Ratio : 1.90481452
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.5501e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 6.6304e-03 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.1760e-04 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.1732e-04 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.2927e-03 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.356438 -309.0244
1 2.0000 -11.273515 -306.7679
2 2.0000 -1.382701 -37.6252
3 2.0000 -0.944826 -25.7100
4 2.0000 -0.944826 -25.7100
5 2.0000 -0.863273 -23.4909
6 2.0000 -0.747737 -20.3469
7 2.0000 -0.099317 -2.7026
8 2.0000 -0.099317 -2.7025
9 0.0000 -0.191103 -5.2002
10 0.0000 -0.191102 -5.2002
11 0.0000 0.103336 2.8119
12 0.0000 0.247366 6.7312
13 0.0000 0.255210 6.9446
14 0.0000 0.255214 6.9447
15 0.0000 0.410354 11.1663
16 0.0000 0.440343 11.9824
17 0.0000 0.723845 19.6968
18 0.0000 0.723845 19.6968
19 0.0000 0.754160 20.5217
20 0.0000 0.754160 20.5217
21 0.0000 0.906288 24.6613
22 0.0000 0.906290 24.6614
23 0.0000 1.050181 28.5769
24 0.0000 1.133336 30.8396
25 0.0000 1.323233 36.0070
26 0.0000 1.323234 36.0070
27 0.0000 1.394366 37.9426
28 0.0000 1.490128 40.5485
29 0.0000 3.248482 88.3957
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.250067
1 C : 0.250071
2 H : -0.083842
3 H : -0.082736
4 H : -0.083509
5 H : -0.082872
6 H : -0.083206
7 H : -0.083974
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.260696 s : 3.260696
pz : 0.673120 p : 2.489237
px : 1.143499
py : 0.672618
1 C s : 3.260696 s : 3.260696
pz : 0.672617 p : 2.489233
px : 1.143496
py : 0.673120
2 H s : 1.083842 s : 1.083842
3 H s : 1.082736 s : 1.082736
4 H s : 1.083509 s : 1.083509
5 H s : 1.082872 s : 1.082872
6 H s : 1.083206 s : 1.083206
7 H s : 1.083974 s : 1.083974
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.476051
1 C : -0.476042
2 H : 0.158353
3 H : 0.159096
4 H : 0.158584
5 H : 0.159011
6 H : 0.158780
7 H : 0.158269
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.854258 s : 2.854258
pz : 1.141684 p : 3.621793
px : 1.338522
py : 1.141587
1 C s : 2.854258 s : 2.854258
pz : 1.141584 p : 3.621785
px : 1.338521
py : 1.141680
2 H s : 0.841647 s : 0.841647
3 H s : 0.840904 s : 0.840904
4 H s : 0.841416 s : 0.841416
5 H s : 0.840989 s : 0.840989
6 H s : 0.841220 s : 0.841220
7 H s : 0.841731 s : 0.841731
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 5.7499 6.0000 0.2501 2.3456 2.3456 0.0000
1 C 5.7499 6.0000 0.2501 2.3456 2.3456 0.0000
2 H 1.0838 1.0000 -0.0838 1.0287 1.0287 -0.0000
3 H 1.0827 1.0000 -0.0827 1.0288 1.0288 -0.0000
4 H 1.0835 1.0000 -0.0835 1.0287 1.0287 0.0000
5 H 1.0829 1.0000 -0.0829 1.0288 1.0288 0.0000
6 H 1.0832 1.0000 -0.0832 1.0288 1.0288 -0.0000
7 H 1.0840 1.0000 -0.0840 1.0287 1.0287 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 2.9170 B( 0-C , 5-H ) : -0.2453 B( 0-C , 6-H ) : -0.2453
B( 0-C , 7-H ) : -0.2454 B( 1-C , 2-H ) : -0.2454 B( 1-C , 3-H ) : -0.2453
B( 1-C , 4-H ) : -0.2454 B( 2-H , 5-H ) : 0.6600 B( 2-H , 6-H ) : 0.2296
B( 2-H , 7-H ) : 0.2312 B( 3-H , 5-H ) : 0.2294 B( 3-H , 6-H ) : 0.2309
B( 3-H , 7-H ) : 0.6600 B( 4-H , 5-H ) : 0.2310 B( 4-H , 6-H ) : 0.6600
B( 4-H , 7-H ) : 0.2296
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 3 sec
Total time .... 3.114 sec
Sum of individual times .... 3.069 sec ( 98.6%)
Fock matrix formation .... 3.056 sec ( 98.1%)
Diagonalization .... 0.004 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.002 sec ( 0.1%)
SOSCF solution .... 0.006 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -76.440495849381
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00006 -0.00329 -0.00303
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00006 -0.00329 -0.00303
-----------------------------------------
Magnitude (a.u.) : 0.00447
Magnitude (Debye) : 0.01137
Timings for individual modules:
Sum of individual times ... 3.504 sec (= 0.058 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 10.3 %
SCF iterations ... 3.143 sec (= 0.052 min) 89.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 756 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 0.9 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 0.900000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.292142 -1.011003 0.000000
H 1.292142 0.505501 -0.875554
H 1.292142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 1.700753520529126 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 2.441794633790769 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 2.441794633790769 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 2.441794633790769 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 0.900000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.700754 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 54.3790656391 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.501e-04
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -76.8240576300 0.000000000000 0.05586390 0.00872638 0.0287669 0.7000
1 -76.8270501371 -0.002992507093 0.05091265 0.00798616 0.0216766 0.7000
***Turning on DIIS***
2 -76.8292626920 -0.002212554835 0.12623339 0.02027009 0.0157225 0.0000
3 -76.7793565328 0.049906159170 0.14658934 0.01684060 0.0074975 0.0000
4 -76.8939137666 -0.114557233813 0.30207839 0.03286852 0.0289724 0.0000
5 -77.1037647084 -0.209850941761 0.50702838 0.06450478 0.0630554 0.0000
6 -77.6080808245 -0.504316116163 0.20513652 0.02472169 0.1008009 0.7000
7 -77.8344263226 -0.226345498017 0.30979040 0.03659725 0.1042401 0.7000
8 -78.1928838871 -0.358457564584 0.29839166 0.03520515 0.1043280 0.7000
9 -78.4193096736 -0.226425786434 0.24293360 0.02880298 0.1005977 0.7000
10 -77.9212322536 0.498077419935 0.60519596 0.07665688 0.0949306 0.0000
11 -78.3471900731 -0.425957819505 0.20821148 0.02854375 0.0557099 0.0000
12 -78.3535761144 -0.006386041294 0.04592493 0.00650938 0.0114716 0.0000
13 -78.3633527693 -0.009776654857 0.01727565 0.00245079 0.0044555 0.0000
14 -78.3685876999 -0.005234930567 0.00725321 0.00103287 0.0016711 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
15 -78.37139538 -0.0028076791 0.001804 0.001804 0.003290 0.000486
*** Restarting incremental Fock matrix formation ***
16 -78.37290513 -0.0015097511 0.000095 0.000152 0.000219 0.000033
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.37290522 Eh -2132.63517 eV
Components:
Nuclear Repulsion : 54.37906564 Eh 1479.72960 eV
Electronic Energy : -132.75197086 Eh -3612.36478 eV
One Electron Energy: -210.72187731 Eh -5734.03379 eV
Two Electron Energy: 77.96990645 Eh 2121.66902 eV
Virial components:
Potential Energy : -161.10229613 Eh -4383.81635 eV
Kinetic Energy : 82.72939091 Eh 2251.18117 eV
Virial Ratio : 1.94734053
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.8275e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.4466e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.9360e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.9081e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.0402e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.236566 -305.7625
1 2.0000 -11.202106 -304.8248
2 2.0000 -1.259313 -34.2676
3 2.0000 -0.771240 -20.9865
4 2.0000 -0.768181 -20.9033
5 2.0000 -0.768180 -20.9033
6 2.0000 -0.624554 -16.9950
7 2.0000 -0.380600 -10.3567
8 2.0000 -0.380599 -10.3566
9 0.0000 0.239641 6.5210
10 0.0000 0.244154 6.6438
11 0.0000 0.244154 6.6438
12 0.0000 0.332452 9.0465
13 0.0000 0.349584 9.5127
14 0.0000 0.349584 9.5127
15 0.0000 0.521205 14.1827
16 0.0000 0.525317 14.2946
17 0.0000 0.844514 22.9804
18 0.0000 0.844514 22.9804
19 0.0000 0.855645 23.2833
20 0.0000 0.855645 23.2833
21 0.0000 1.048691 28.5363
22 0.0000 1.048692 28.5364
23 0.0000 1.215193 33.0671
24 0.0000 1.274876 34.6911
25 0.0000 1.420518 38.6543
26 0.0000 1.420519 38.6543
27 0.0000 1.482164 40.3317
28 0.0000 1.666141 45.3380
29 0.0000 2.541024 69.1448
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.373510
1 C : -0.373510
2 H : 0.124503
3 H : 0.124505
4 H : 0.124502
5 H : 0.124505
6 H : 0.124503
7 H : 0.124503
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.299122 s : 3.299122
pz : 1.079993 p : 3.074388
px : 0.914405
py : 1.079990
1 C s : 3.299122 s : 3.299122
pz : 1.079991 p : 3.074389
px : 0.914405
py : 1.079992
2 H s : 0.875497 s : 0.875497
3 H s : 0.875495 s : 0.875495
4 H s : 0.875498 s : 0.875498
5 H s : 0.875495 s : 0.875495
6 H s : 0.875497 s : 0.875497
7 H s : 0.875497 s : 0.875497
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.266104
1 C : -0.266104
2 H : 0.088702
3 H : 0.088703
4 H : 0.088700
5 H : 0.088703
6 H : 0.088700
7 H : 0.088701
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.854855 s : 2.854855
pz : 1.085847 p : 3.411249
px : 1.239556
py : 1.085845
1 C s : 2.854855 s : 2.854855
pz : 1.085845 p : 3.411249
px : 1.239557
py : 1.085848
2 H s : 0.911298 s : 0.911298
3 H s : 0.911297 s : 0.911297
4 H s : 0.911300 s : 0.911300
5 H s : 0.911297 s : 0.911297
6 H s : 0.911300 s : 0.911300
7 H s : 0.911299 s : 0.911299
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.3735 6.0000 -0.3735 3.4669 3.4669 0.0000
1 C 6.3735 6.0000 -0.3735 3.4669 3.4669 -0.0000
2 H 0.8755 1.0000 0.1245 0.9179 0.9179 -0.0000
3 H 0.8755 1.0000 0.1245 0.9179 0.9179 0.0000
4 H 0.8755 1.0000 0.1245 0.9179 0.9179 -0.0000
5 H 0.8755 1.0000 0.1245 0.9179 0.9179 -0.0000
6 H 0.8755 1.0000 0.1245 0.9179 0.9179 -0.0000
7 H 0.8755 1.0000 0.1245 0.9179 0.9179 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8220 B( 0-C , 2-H ) : 0.9544 B( 0-C , 3-H ) : 0.9544
B( 0-C , 4-H ) : 0.9544 B( 1-C , 5-H ) : 0.9544 B( 1-C , 6-H ) : 0.9544
B( 1-C , 7-H ) : 0.9544
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 5 sec
Total time .... 5.462 sec
Sum of individual times .... 5.388 sec ( 98.7%)
Fock matrix formation .... 5.368 sec ( 98.3%)
Diagonalization .... 0.010 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.006 sec ( 0.1%)
SOSCF solution .... 0.002 sec ( 0.0%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.372905218404
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00001
Timings for individual modules:
Sum of individual times ... 5.843 sec (= 0.097 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 6.1 %
SCF iterations ... 5.487 sec (= 0.091 min) 93.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 6 seconds 87 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.0 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.000000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.392142 -1.011003 0.000000
H 1.392142 0.505501 -0.875554
H 1.392142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 1.889726133921252 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 2.630767247182894 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 2.630767247182894 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 2.630767247182894 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.000000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.889726 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 51.6407435759 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.485e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.7267445784 0.000000000000 0.01828824 0.00151817 0.0530119 0.7000
1 -78.7292611603 -0.002516581919 0.01430020 0.00124684 0.0404153 0.7000
***Turning on DIIS***
2 -78.7311341272 -0.001872966955 0.03352549 0.00308133 0.0297551 0.0000
3 -78.7410881234 -0.009953996165 0.00610873 0.00094030 0.0043084 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
4 -78.74793772 -0.0068495969 0.001990 0.001990 0.002720 0.000393
*** Restarting incremental Fock matrix formation ***
5 -78.73629508 0.0116426357 0.000541 0.000639 0.002029 0.000234
6 -78.73629893 -0.0000038413 0.000222 0.000460 0.001143 0.000137
7 -78.73629940 -0.0000004760 0.000057 0.000050 0.000106 0.000014
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.73629943 Eh -2142.52363 eV
Components:
Nuclear Repulsion : 51.64074358 Eh 1405.21607 eV
Electronic Energy : -130.37704300 Eh -3547.73970 eV
One Electron Energy: -206.22067586 Eh -5611.54988 eV
Two Electron Energy: 75.84363285 Eh 2063.81017 eV
Virial components:
Potential Energy : -160.43133607 Eh -4365.55860 eV
Kinetic Energy : 81.69503665 Eh 2223.03496 eV
Virial Ratio : 1.96378315
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.6357e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.1894e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.1339e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 7.2350e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.7984e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.203022 -304.8497
1 2.0000 -11.187904 -304.4383
2 2.0000 -1.223529 -33.2939
3 2.0000 -0.785828 -21.3835
4 2.0000 -0.722123 -19.6500
5 2.0000 -0.722123 -19.6500
6 2.0000 -0.615494 -16.7484
7 2.0000 -0.403360 -10.9760
8 2.0000 -0.403360 -10.9760
9 0.0000 0.240700 6.5498
10 0.0000 0.264021 7.1844
11 0.0000 0.264021 7.1844
12 0.0000 0.329099 8.9552
13 0.0000 0.346203 9.4207
14 0.0000 0.346203 9.4207
15 0.0000 0.515860 14.0373
16 0.0000 0.541260 14.7284
17 0.0000 0.838639 22.8205
18 0.0000 0.838639 22.8205
19 0.0000 0.855946 23.2915
20 0.0000 0.855946 23.2915
21 0.0000 1.072100 29.1733
22 0.0000 1.072100 29.1733
23 0.0000 1.224679 33.3252
24 0.0000 1.271349 34.5952
25 0.0000 1.383787 37.6548
26 0.0000 1.383787 37.6548
27 0.0000 1.432885 38.9908
28 0.0000 1.688443 45.9449
29 0.0000 2.048953 55.7548
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.399710
1 C : -0.399710
2 H : 0.133237
3 H : 0.133237
4 H : 0.133237
5 H : 0.133237
6 H : 0.133237
7 H : 0.133237
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.303250 s : 3.303250
pz : 1.091130 p : 3.096460
px : 0.914200
py : 1.091130
1 C s : 3.303250 s : 3.303250
pz : 1.091130 p : 3.096460
px : 0.914200
py : 1.091130
2 H s : 0.866763 s : 0.866763
3 H s : 0.866763 s : 0.866763
4 H s : 0.866763 s : 0.866763
5 H s : 0.866763 s : 0.866763
6 H s : 0.866763 s : 0.866763
7 H s : 0.866763 s : 0.866763
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.279456
1 C : -0.279456
2 H : 0.093152
3 H : 0.093152
4 H : 0.093152
5 H : 0.093152
6 H : 0.093152
7 H : 0.093152
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.880402 s : 2.880402
pz : 1.100206 p : 3.399054
px : 1.198641
py : 1.100206
1 C s : 2.880402 s : 2.880402
pz : 1.100206 p : 3.399054
px : 1.198641
py : 1.100206
2 H s : 0.906848 s : 0.906848
3 H s : 0.906848 s : 0.906848
4 H s : 0.906848 s : 0.906848
5 H s : 0.906848 s : 0.906848
6 H s : 0.906848 s : 0.906848
7 H s : 0.906848 s : 0.906848
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.3997 6.0000 -0.3997 3.5423 3.5423 -0.0000
1 C 6.3997 6.0000 -0.3997 3.5423 3.5423 -0.0000
2 H 0.8668 1.0000 0.1332 0.9233 0.9233 -0.0000
3 H 0.8668 1.0000 0.1332 0.9233 0.9233 0.0000
4 H 0.8668 1.0000 0.1332 0.9233 0.9233 -0.0000
5 H 0.8668 1.0000 0.1332 0.9233 0.9233 -0.0000
6 H 0.8668 1.0000 0.1332 0.9233 0.9233 0.0000
7 H 0.8668 1.0000 0.1332 0.9233 0.9233 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8274 B( 0-C , 2-H ) : 0.9646 B( 0-C , 3-H ) : 0.9646
B( 0-C , 4-H ) : 0.9646 B( 1-C , 5-H ) : 0.9646 B( 1-C , 6-H ) : 0.9646
B( 1-C , 7-H ) : 0.9646
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.728 sec
Sum of individual times .... 2.696 sec ( 98.8%)
Fock matrix formation .... 2.687 sec ( 98.5%)
Diagonalization .... 0.003 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.736299428291
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 3.121 sec (= 0.052 min)
GTO integral calculation ... 0.368 sec (= 0.006 min) 11.8 %
SCF iterations ... 2.753 sec (= 0.046 min) 88.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 383 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.1 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.100000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.492142 -1.011003 0.000000
H 1.492142 0.505501 -0.875554
H 1.492142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.078698747313377 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 2.819739860575019 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 2.819739860575019 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 2.819739860575019 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.100000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.078699 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 49.3282201788 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.416e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.9478378607 0.000000000000 0.01174268 0.00114339 0.0407257 0.7000
1 -78.9496072651 -0.001769404399 0.00919477 0.00095267 0.0311789 0.7000
***Turning on DIIS***
2 -78.9509311192 -0.001323854100 0.02159731 0.00236377 0.0230427 0.0000
3 -78.9582111618 -0.007280042599 0.00474625 0.00068708 0.0034526 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
4 -78.96247670 -0.0042655424 0.001438 0.001438 0.001951 0.000272
*** Restarting incremental Fock matrix formation ***
5 -78.95456187 0.0079148373 0.000360 0.000469 0.001010 0.000146
6 -78.95456383 -0.0000019618 0.000155 0.000306 0.000509 0.000077
7 -78.95456404 -0.0000002110 0.000039 0.000030 0.000053 0.000008
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.95456405 Eh -2148.46291 eV
Components:
Nuclear Repulsion : 49.32822018 Eh 1342.28911 eV
Electronic Energy : -128.28278423 Eh -3490.75203 eV
One Electron Energy: -202.21988897 Eh -5502.68293 eV
Two Electron Energy: 73.93710474 Eh 2011.93090 eV
Virial components:
Potential Energy : -159.88702535 Eh -4350.74715 eV
Kinetic Energy : 80.93246130 Eh 2202.28423 eV
Virial Ratio : 1.97556114
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.2325e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.0180e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 9.5529e-07 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.7101e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.3600e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.190724 -304.5151
1 2.0000 -11.183805 -304.3268
2 2.0000 -1.179754 -32.1027
3 2.0000 -0.799457 -21.7543
4 2.0000 -0.685876 -18.6636
5 2.0000 -0.685876 -18.6636
6 2.0000 -0.600081 -16.3290
7 2.0000 -0.423650 -11.5281
8 2.0000 -0.423650 -11.5281
9 0.0000 0.240648 6.5484
10 0.0000 0.279620 7.6088
11 0.0000 0.279620 7.6088
12 0.0000 0.325193 8.8489
13 0.0000 0.343500 9.3471
14 0.0000 0.343500 9.3471
15 0.0000 0.503592 13.7034
16 0.0000 0.567817 15.4511
17 0.0000 0.836726 22.7685
18 0.0000 0.836726 22.7685
19 0.0000 0.842202 22.9175
20 0.0000 0.842202 22.9175
21 0.0000 1.105175 30.0733
22 0.0000 1.105175 30.0733
23 0.0000 1.230346 33.4794
24 0.0000 1.265197 34.4278
25 0.0000 1.354342 36.8535
26 0.0000 1.354342 36.8535
27 0.0000 1.390853 37.8470
28 0.0000 1.640747 44.6470
29 0.0000 1.771865 48.2149
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.416815
1 C : -0.416815
2 H : 0.138938
3 H : 0.138938
4 H : 0.138938
5 H : 0.138938
6 H : 0.138938
7 H : 0.138938
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.308404 s : 3.308404
pz : 1.095340 p : 3.108411
px : 0.917731
py : 1.095340
1 C s : 3.308404 s : 3.308404
pz : 1.095340 p : 3.108411
px : 0.917731
py : 1.095340
2 H s : 0.861062 s : 0.861062
3 H s : 0.861062 s : 0.861062
4 H s : 0.861062 s : 0.861062
5 H s : 0.861062 s : 0.861062
6 H s : 0.861062 s : 0.861062
7 H s : 0.861062 s : 0.861062
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.289833
1 C : -0.289833
2 H : 0.096611
3 H : 0.096611
4 H : 0.096611
5 H : 0.096611
6 H : 0.096611
7 H : 0.096611
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.902203 s : 2.902203
pz : 1.111159 p : 3.387630
px : 1.165313
py : 1.111159
1 C s : 2.902203 s : 2.902203
pz : 1.111159 p : 3.387630
px : 1.165313
py : 1.111159
2 H s : 0.903389 s : 0.903389
3 H s : 0.903389 s : 0.903389
4 H s : 0.903389 s : 0.903389
5 H s : 0.903389 s : 0.903389
6 H s : 0.903389 s : 0.903389
7 H s : 0.903389 s : 0.903389
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4168 6.0000 -0.4168 3.6035 3.6035 -0.0000
1 C 6.4168 6.0000 -0.4168 3.6035 3.6035 -0.0000
2 H 0.8611 1.0000 0.1389 0.9273 0.9273 0.0000
3 H 0.8611 1.0000 0.1389 0.9273 0.9273 0.0000
4 H 0.8611 1.0000 0.1389 0.9273 0.9273 -0.0000
5 H 0.8611 1.0000 0.1389 0.9273 0.9273 -0.0000
6 H 0.8611 1.0000 0.1389 0.9273 0.9273 0.0000
7 H 0.8611 1.0000 0.1389 0.9273 0.9273 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8384 B( 0-C , 2-H ) : 0.9697 B( 0-C , 3-H ) : 0.9697
B( 0-C , 4-H ) : 0.9697 B( 1-C , 5-H ) : 0.9697 B( 1-C , 6-H ) : 0.9697
B( 1-C , 7-H ) : 0.9697
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.716 sec
Sum of individual times .... 2.659 sec ( 97.9%)
Fock matrix formation .... 2.649 sec ( 97.5%)
Diagonalization .... 0.004 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.954564052027
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 3.104 sec (= 0.052 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 11.7 %
SCF iterations ... 2.741 sec (= 0.046 min) 88.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 408 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.2 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.200000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.592142 -1.011003 0.000000
H 1.592142 0.505501 -0.875554
H 1.592142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.267671360705502 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.008712473967144 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.008712473967144 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.008712473967144 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.200000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.267671 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 47.3432850049 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.691e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0767311882 0.000000000000 0.00873259 0.00097183 0.0309609 0.7000
1 -79.0780193627 -0.001288174500 0.00684196 0.00081800 0.0238116 0.7000
***Turning on DIIS***
2 -79.0789939805 -0.000974617781 0.01611758 0.00203820 0.0176717 0.0000
3 -79.0850475758 -0.006053595360 0.00370545 0.00053377 0.0027820 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
4 -79.08700304 -0.0019554683 0.001506 0.001506 0.001424 0.000210
*** Restarting incremental Fock matrix formation ***
5 -79.08168333 0.0053197094 0.000336 0.000344 0.000586 0.000099
6 -79.08168444 -0.0000011055 0.000107 0.000199 0.000249 0.000046
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.08168454 Eh -2151.92204 eV
Components:
Nuclear Repulsion : 47.34328500 Eh 1288.27628 eV
Electronic Energy : -126.42496955 Eh -3440.19832 eV
One Electron Energy: -198.64731775 Eh -5405.46832 eV
Two Electron Energy: 72.22234820 Eh 1965.27001 eV
Virial components:
Potential Energy : -159.45036890 Eh -4338.86512 eV
Kinetic Energy : 80.36868436 Eh 2186.94308 eV
Virial Ratio : 1.98398630
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0295e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.1962e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.7082e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.5012e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.7051e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.189282 -304.4758
1 2.0000 -11.185911 -304.3841
2 2.0000 -1.135403 -30.8959
3 2.0000 -0.812150 -22.0997
4 2.0000 -0.657189 -17.8830
5 2.0000 -0.657189 -17.8830
6 2.0000 -0.580981 -15.8093
7 2.0000 -0.441430 -12.0119
8 2.0000 -0.441430 -12.0119
9 0.0000 0.240384 6.5412
10 0.0000 0.291822 7.9409
11 0.0000 0.291822 7.9409
12 0.0000 0.320796 8.7293
13 0.0000 0.341399 9.2899
14 0.0000 0.341399 9.2899
15 0.0000 0.487902 13.2765
16 0.0000 0.600439 16.3388
17 0.0000 0.822874 22.3916
18 0.0000 0.822874 22.3916
19 0.0000 0.838510 22.8170
20 0.0000 0.838510 22.8170
21 0.0000 1.138744 30.9868
22 0.0000 1.138744 30.9868
23 0.0000 1.233888 33.5758
24 0.0000 1.252432 34.0804
25 0.0000 1.329551 36.1789
26 0.0000 1.329551 36.1789
27 0.0000 1.356490 36.9120
28 0.0000 1.431793 38.9611
29 0.0000 1.744341 47.4659
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.428737
1 C : -0.428737
2 H : 0.142912
3 H : 0.142912
4 H : 0.142912
5 H : 0.142912
6 H : 0.142912
7 H : 0.142912
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.315488 s : 3.315488
pz : 1.094992 p : 3.113249
px : 0.923265
py : 1.094992
1 C s : 3.315488 s : 3.315488
pz : 1.094992 p : 3.113249
px : 0.923265
py : 1.094992
2 H s : 0.857088 s : 0.857088
3 H s : 0.857088 s : 0.857088
4 H s : 0.857088 s : 0.857088
5 H s : 0.857088 s : 0.857088
6 H s : 0.857088 s : 0.857088
7 H s : 0.857088 s : 0.857088
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.297860
1 C : -0.297860
2 H : 0.099287
3 H : 0.099287
4 H : 0.099287
5 H : 0.099287
6 H : 0.099287
7 H : 0.099287
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.922044 s : 2.922044
pz : 1.119245 p : 3.375817
px : 1.137326
py : 1.119245
1 C s : 2.922044 s : 2.922044
pz : 1.119245 p : 3.375817
px : 1.137326
py : 1.119245
2 H s : 0.900713 s : 0.900713
3 H s : 0.900713 s : 0.900713
4 H s : 0.900713 s : 0.900713
5 H s : 0.900713 s : 0.900713
6 H s : 0.900713 s : 0.900713
7 H s : 0.900713 s : 0.900713
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4287 6.0000 -0.4287 3.6543 3.6543 -0.0000
1 C 6.4287 6.0000 -0.4287 3.6543 3.6543 -0.0000
2 H 0.8571 1.0000 0.1429 0.9298 0.9298 -0.0000
3 H 0.8571 1.0000 0.1429 0.9298 0.9298 -0.0000
4 H 0.8571 1.0000 0.1429 0.9298 0.9298 0.0000
5 H 0.8571 1.0000 0.1429 0.9298 0.9298 0.0000
6 H 0.8571 1.0000 0.1429 0.9298 0.9298 -0.0000
7 H 0.8571 1.0000 0.1429 0.9298 0.9298 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8554 B( 0-C , 2-H ) : 0.9709 B( 0-C , 3-H ) : 0.9709
B( 0-C , 4-H ) : 0.9709 B( 1-C , 5-H ) : 0.9709 B( 1-C , 6-H ) : 0.9709
B( 1-C , 7-H ) : 0.9709
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.405 sec
Sum of individual times .... 2.336 sec ( 97.1%)
Fock matrix formation .... 2.325 sec ( 96.7%)
Diagonalization .... 0.004 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.004 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.081684543096
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.796 sec (= 0.047 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.433 sec (= 0.041 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 80 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.3 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.300000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.692142 -1.011003 0.000000
H 1.692142 0.505501 -0.875554
H 1.692142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.456643974097627 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.197685087359269 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.197685087359269 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.197685087359269 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.300000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.456644 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 45.6169864276 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.315e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1476552236 0.000000000000 0.00738226 0.00087120 0.0258607 0.7000
1 -79.1486325485 -0.000977324822 0.00578793 0.00073835 0.0195679 0.7000
***Turning on DIIS***
2 -79.1493828438 -0.000750295379 0.01369872 0.00185063 0.0143129 0.0000
3 -79.1550737029 -0.005690859097 0.00293091 0.00045030 0.0029814 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
4 -79.15510585 -0.0000321422 0.001601 0.001601 0.001308 0.000180
*** Restarting incremental Fock matrix formation ***
5 -79.15148441 0.0036214343 0.000347 0.000289 0.000409 0.000077
6 -79.15148518 -0.0000007730 0.000074 0.000131 0.000162 0.000033
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.15148525 Eh -2153.82141 eV
Components:
Nuclear Repulsion : 45.61698643 Eh 1241.30131 eV
Electronic Energy : -124.76847168 Eh -3395.12272 eV
One Electron Energy: -195.44345633 Eh -5318.28682 eV
Two Electron Energy: 70.67498465 Eh 1923.16410 eV
Virial components:
Potential Energy : -159.10138433 Eh -4329.36877 eV
Kinetic Energy : 79.94989907 Eh 2175.54736 eV
Virial Ratio : 1.99001357
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.9380e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.1109e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 2.9460e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.4031e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.0914e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.193515 -304.5910
1 2.0000 -11.191733 -304.5425
2 2.0000 -1.094755 -29.7898
3 2.0000 -0.823999 -22.4222
4 2.0000 -0.634469 -17.2648
5 2.0000 -0.634469 -17.2648
6 2.0000 -0.559700 -15.2302
7 2.0000 -0.456937 -12.4339
8 2.0000 -0.456937 -12.4339
9 0.0000 0.240327 6.5396
10 0.0000 0.301322 8.1994
11 0.0000 0.301322 8.1994
12 0.0000 0.315854 8.5948
13 0.0000 0.339755 9.2452
14 0.0000 0.339755 9.2452
15 0.0000 0.468047 12.7362
16 0.0000 0.638498 17.3744
17 0.0000 0.802076 21.8256
18 0.0000 0.802076 21.8256
19 0.0000 0.843325 22.9480
20 0.0000 0.843325 22.9480
21 0.0000 1.168492 31.7963
22 0.0000 1.168492 31.7963
23 0.0000 1.192732 32.4559
24 0.0000 1.235644 33.6236
25 0.0000 1.301884 35.4261
26 0.0000 1.307779 35.5865
27 0.0000 1.307779 35.5865
28 0.0000 1.330703 36.2103
29 0.0000 1.738630 47.3105
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.437914
1 C : -0.437914
2 H : 0.145971
3 H : 0.145971
4 H : 0.145971
5 H : 0.145971
6 H : 0.145971
7 H : 0.145971
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.324633 s : 3.324633
pz : 1.091964 p : 3.113280
px : 0.929353
py : 1.091964
1 C s : 3.324633 s : 3.324633
pz : 1.091964 p : 3.113280
px : 0.929353
py : 1.091964
2 H s : 0.854029 s : 0.854029
3 H s : 0.854029 s : 0.854029
4 H s : 0.854029 s : 0.854029
5 H s : 0.854029 s : 0.854029
6 H s : 0.854029 s : 0.854029
7 H s : 0.854029 s : 0.854029
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.304253
1 C : -0.304253
2 H : 0.101418
3 H : 0.101418
4 H : 0.101418
5 H : 0.101418
6 H : 0.101418
7 H : 0.101418
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.941100 s : 2.941100
pz : 1.125078 p : 3.363153
px : 1.112998
py : 1.125078
1 C s : 2.941100 s : 2.941100
pz : 1.125078 p : 3.363153
px : 1.112998
py : 1.125078
2 H s : 0.898582 s : 0.898582
3 H s : 0.898582 s : 0.898582
4 H s : 0.898582 s : 0.898582
5 H s : 0.898582 s : 0.898582
6 H s : 0.898582 s : 0.898582
7 H s : 0.898582 s : 0.898582
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4379 6.0000 -0.4379 3.6962 3.6962 0.0000
1 C 6.4379 6.0000 -0.4379 3.6962 3.6962 -0.0000
2 H 0.8540 1.0000 0.1460 0.9309 0.9309 0.0000
3 H 0.8540 1.0000 0.1460 0.9309 0.9309 -0.0000
4 H 0.8540 1.0000 0.1460 0.9309 0.9309 0.0000
5 H 0.8540 1.0000 0.1460 0.9309 0.9309 0.0000
6 H 0.8540 1.0000 0.1460 0.9309 0.9309 -0.0000
7 H 0.8540 1.0000 0.1460 0.9309 0.9309 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8764 B( 0-C , 2-H ) : 0.9693 B( 0-C , 3-H ) : 0.9693
B( 0-C , 4-H ) : 0.9693 B( 1-C , 5-H ) : 0.9693 B( 1-C , 6-H ) : 0.9693
B( 1-C , 7-H ) : 0.9693
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.435 sec
Sum of individual times .... 2.385 sec ( 98.0%)
Fock matrix formation .... 2.373 sec ( 97.5%)
Diagonalization .... 0.004 sec ( 0.2%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.005 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.151485253245
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.821 sec (= 0.047 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 12.8 %
SCF iterations ... 2.461 sec (= 0.041 min) 87.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 99 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.4 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.400000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.792142 -1.011003 0.000000
H 1.792142 0.505501 -0.875554
H 1.792142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.645616587489752 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.386657700751395 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.386657700751395 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.386657700751395 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.400000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.645617 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 44.0992609858 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.230e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1823117945 0.000000000000 0.00666454 0.00078706 0.0247259 0.7000
1 -79.1830810643 -0.000769269734 0.00521356 0.00067052 0.0189927 0.7000
***Turning on DIIS***
2 -79.1836805513 -0.000599487041 0.01237257 0.00169189 0.0141332 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -79.18933221 -0.0056516582 0.002899 0.002899 0.002649 0.000409
*** Restarting incremental Fock matrix formation ***
4 -79.18538283 0.0039493833 0.001443 0.001184 0.001383 0.000183
5 -79.18539199 -0.0000091684 0.000239 0.000432 0.000397 0.000086
6 -79.18539290 -0.0000009103 0.000071 0.000046 0.000065 0.000010
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.18539294 Eh -2154.74409 eV
Components:
Nuclear Repulsion : 44.09926099 Eh 1200.00190 eV
Electronic Energy : -123.28465393 Eh -3354.74599 eV
One Electron Energy: -192.55880930 Eh -5239.79159 eV
Two Electron Energy: 69.27415537 Eh 1885.04560 eV
Virial components:
Potential Energy : -158.82212274 Eh -4321.76967 eV
Kinetic Energy : 79.63672980 Eh 2167.02559 eV
Virial Ratio : 1.99433255
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.6470e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 9.5651e-06 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.7168e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.5121e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.0380e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.200421 -304.7789
1 2.0000 -11.199393 -304.7510
2 2.0000 -1.059596 -28.8331
3 2.0000 -0.835000 -22.7215
4 2.0000 -0.616421 -16.7737
5 2.0000 -0.616421 -16.7737
6 2.0000 -0.537185 -14.6176
7 2.0000 -0.470408 -12.8004
8 2.0000 -0.470408 -12.8004
9 0.0000 0.240641 6.5482
10 0.0000 0.308728 8.4009
11 0.0000 0.308728 8.4009
12 0.0000 0.310200 8.4410
13 0.0000 0.338471 9.2103
14 0.0000 0.338471 9.2103
15 0.0000 0.443661 12.0726
16 0.0000 0.680763 18.5245
17 0.0000 0.781665 21.2702
18 0.0000 0.781665 21.2702
19 0.0000 0.850406 23.1407
20 0.0000 0.850406 23.1407
21 0.0000 1.074935 29.2505
22 0.0000 1.192994 32.4630
23 0.0000 1.192994 32.4630
24 0.0000 1.234213 33.5846
25 0.0000 1.276577 34.7374
26 0.0000 1.288196 35.0536
27 0.0000 1.288196 35.0536
28 0.0000 1.315073 35.7850
29 0.0000 1.726098 46.9695
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.445373
1 C : -0.445373
2 H : 0.148458
3 H : 0.148458
4 H : 0.148458
5 H : 0.148458
6 H : 0.148458
7 H : 0.148458
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.335261 s : 3.335261
pz : 1.087501 p : 3.110112
px : 0.935110
py : 1.087501
1 C s : 3.335261 s : 3.335261
pz : 1.087501 p : 3.110112
px : 0.935110
py : 1.087501
2 H s : 0.851542 s : 0.851542
3 H s : 0.851542 s : 0.851542
4 H s : 0.851542 s : 0.851542
5 H s : 0.851542 s : 0.851542
6 H s : 0.851542 s : 0.851542
7 H s : 0.851542 s : 0.851542
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.309474
1 C : -0.309474
2 H : 0.103158
3 H : 0.103158
4 H : 0.103158
5 H : 0.103158
6 H : 0.103158
7 H : 0.103158
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.959804 s : 2.959804
pz : 1.129157 p : 3.349670
px : 1.091356
py : 1.129157
1 C s : 2.959804 s : 2.959804
pz : 1.129157 p : 3.349670
px : 1.091356
py : 1.129157
2 H s : 0.896842 s : 0.896842
3 H s : 0.896842 s : 0.896842
4 H s : 0.896842 s : 0.896842
5 H s : 0.896842 s : 0.896842
6 H s : 0.896842 s : 0.896842
7 H s : 0.896842 s : 0.896842
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4454 6.0000 -0.4454 3.7304 3.7304 0.0000
1 C 6.4454 6.0000 -0.4454 3.7304 3.7304 -0.0000
2 H 0.8515 1.0000 0.1485 0.9311 0.9311 -0.0000
3 H 0.8515 1.0000 0.1485 0.9311 0.9311 -0.0000
4 H 0.8515 1.0000 0.1485 0.9311 0.9311 0.0000
5 H 0.8515 1.0000 0.1485 0.9311 0.9311 -0.0000
6 H 0.8515 1.0000 0.1485 0.9311 0.9311 0.0000
7 H 0.8515 1.0000 0.1485 0.9311 0.9311 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.8988 B( 0-C , 2-H ) : 0.9662 B( 0-C , 3-H ) : 0.9662
B( 0-C , 4-H ) : 0.9662 B( 1-C , 5-H ) : 0.9662 B( 1-C , 6-H ) : 0.9662
B( 1-C , 7-H ) : 0.9662
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.371 sec
Sum of individual times .... 2.331 sec ( 98.3%)
Fock matrix formation .... 2.313 sec ( 97.6%)
Diagonalization .... 0.003 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.012 sec ( 0.5%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.185392941392
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.755 sec (= 0.046 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.396 sec (= 0.040 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 3 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.5 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.500000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.892142 -1.011003 0.000000
H 1.892142 0.505501 -0.875554
H 1.892142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 2.834589200881878 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.575630314143520 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.575630314143520 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.575630314143520 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.500000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.834589 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 42.7527217013 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.312e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1945031404 0.000000000000 0.00604400 0.00070255 0.0234039 0.7000
1 -79.1951219322 -0.000618791804 0.00469240 0.00060183 0.0181658 0.7000
***Turning on DIIS***
2 -79.1956105703 -0.000488638021 0.01162952 0.00153001 0.0136783 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -79.20115892 -0.0055483478 0.002812 0.002812 0.002684 0.000387
*** Restarting incremental Fock matrix formation ***
4 -79.19702467 0.0041342462 0.001352 0.001090 0.001297 0.000176
5 -79.19703230 -0.0000076246 0.000261 0.000503 0.000506 0.000085
6 -79.19703309 -0.0000007979 0.000062 0.000043 0.000063 0.000009
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19703312 Eh -2155.06083 eV
Components:
Nuclear Repulsion : 42.75272170 Eh 1163.36070 eV
Electronic Energy : -121.94975482 Eh -3318.42153 eV
One Electron Energy: -189.95166845 Eh -5168.84768 eV
Two Electron Energy: 68.00191363 Eh 1850.42614 eV
Virial components:
Potential Energy : -158.59740003 Eh -4315.65466 eV
Kinetic Energy : 79.40036691 Eh 2160.59383 eV
Virial Ratio : 1.99743913
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.8816e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 8.7587e-06 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.4630e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.9036e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.3644e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.208326 -304.9941
1 2.0000 -11.207687 -304.9767
2 2.0000 -1.030300 -28.0359
3 2.0000 -0.845148 -22.9976
4 2.0000 -0.602061 -16.3829
5 2.0000 -0.602061 -16.3829
6 2.0000 -0.514177 -13.9915
7 2.0000 -0.482084 -13.1182
8 2.0000 -0.482084 -13.1182
9 0.0000 0.241335 6.5671
10 0.0000 0.303403 8.2560
11 0.0000 0.314513 8.5583
12 0.0000 0.314513 8.5583
13 0.0000 0.337471 9.1831
14 0.0000 0.337471 9.1831
15 0.0000 0.415380 11.3031
16 0.0000 0.725180 19.7331
17 0.0000 0.762521 20.7493
18 0.0000 0.762521 20.7493
19 0.0000 0.858906 23.3720
20 0.0000 0.858906 23.3720
21 0.0000 0.978027 26.6135
22 0.0000 1.212107 32.9831
23 0.0000 1.212107 32.9831
24 0.0000 1.227848 33.4114
25 0.0000 1.268912 34.5288
26 0.0000 1.270418 34.5698
27 0.0000 1.270418 34.5698
28 0.0000 1.309961 35.6458
29 0.0000 1.706347 46.4321
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451177
1 C : -0.451177
2 H : 0.150392
3 H : 0.150392
4 H : 0.150392
5 H : 0.150392
6 H : 0.150392
7 H : 0.150392
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.346282 s : 3.346282
pz : 1.082355 p : 3.104895
px : 0.940185
py : 1.082355
1 C s : 3.346282 s : 3.346282
pz : 1.082355 p : 3.104895
px : 0.940185
py : 1.082355
2 H s : 0.849608 s : 0.849608
3 H s : 0.849608 s : 0.849608
4 H s : 0.849608 s : 0.849608
5 H s : 0.849608 s : 0.849608
6 H s : 0.849608 s : 0.849608
7 H s : 0.849608 s : 0.849608
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.313712
1 C : -0.313712
2 H : 0.104571
3 H : 0.104571
4 H : 0.104571
5 H : 0.104571
6 H : 0.104571
7 H : 0.104571
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.978040 s : 2.978040
pz : 1.131862 p : 3.335672
px : 1.071948
py : 1.131862
1 C s : 2.978040 s : 2.978040
pz : 1.131862 p : 3.335672
px : 1.071948
py : 1.131862
2 H s : 0.895429 s : 0.895429
3 H s : 0.895429 s : 0.895429
4 H s : 0.895429 s : 0.895429
5 H s : 0.895429 s : 0.895429
6 H s : 0.895429 s : 0.895429
7 H s : 0.895429 s : 0.895429
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4512 6.0000 -0.4512 3.7577 3.7577 -0.0000
1 C 6.4512 6.0000 -0.4512 3.7577 3.7577 0.0000
2 H 0.8496 1.0000 0.1504 0.9308 0.9308 0.0000
3 H 0.8496 1.0000 0.1504 0.9308 0.9308 0.0000
4 H 0.8496 1.0000 0.1504 0.9308 0.9308 -0.0000
5 H 0.8496 1.0000 0.1504 0.9308 0.9308 0.0000
6 H 0.8496 1.0000 0.1504 0.9308 0.9308 -0.0000
7 H 0.8496 1.0000 0.1504 0.9308 0.9308 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9201 B( 0-C , 2-H ) : 0.9626 B( 0-C , 3-H ) : 0.9626
B( 0-C , 4-H ) : 0.9626 B( 1-C , 5-H ) : 0.9626 B( 1-C , 6-H ) : 0.9626
B( 1-C , 7-H ) : 0.9626
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.355 sec
Sum of individual times .... 2.314 sec ( 98.2%)
Fock matrix formation .... 2.306 sec ( 97.9%)
Diagonalization .... 0.003 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.197033123128
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.738 sec (= 0.046 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 13.0 %
SCF iterations ... 2.381 sec (= 0.040 min) 87.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 978 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.6 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.600000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 1.992142 -1.011003 0.000000
H 1.992142 0.505501 -0.875554
H 1.992142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.023561814274003 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.764602927535645 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.764602927535645 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.764602927535645 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.600000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.023562 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 41.5487759930 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.140e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1929868918 0.000000000000 0.00528269 0.00061525 0.0218786 0.7000
1 -79.1934854132 -0.000498521445 0.00435003 0.00053125 0.0171025 0.7000
***Turning on DIIS***
2 -79.1938833787 -0.000397965489 0.01111199 0.00136317 0.0129800 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
3 -79.19910529 -0.0052219096 0.002862 0.002862 0.002560 0.000371
*** Restarting incremental Fock matrix formation ***
4 -79.19505430 0.0040509882 0.001219 0.000966 0.001170 0.000172
5 -79.19506058 -0.0000062794 0.000265 0.000541 0.000578 0.000085
6 -79.19506127 -0.0000006872 0.000053 0.000039 0.000060 0.000008
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.19506129 Eh -2155.00718 eV
Components:
Nuclear Repulsion : 41.54877599 Eh 1130.59967 eV
Electronic Energy : -120.74383728 Eh -3285.60685 eV
One Electron Energy: -187.58698726 Eh -5104.50143 eV
Two Electron Energy: 66.84314997 Eh 1818.89458 eV
Virial components:
Potential Energy : -158.41539581 Eh -4310.70207 eV
Kinetic Energy : 79.22033452 Eh 2155.69490 eV
Virial Ratio : 1.99968098
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.3112e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 7.5710e-06 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.2397e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.0055e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.2448e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.216376 -305.2131
1 2.0000 -11.215952 -305.2016
2 2.0000 -1.006523 -27.3889
3 2.0000 -0.854463 -23.2511
4 2.0000 -0.590656 -16.0726
5 2.0000 -0.590656 -16.0726
6 2.0000 -0.492212 -13.3938
7 2.0000 -0.492212 -13.3938
8 2.0000 -0.491303 -13.3690
9 0.0000 0.242338 6.5944
10 0.0000 0.294520 8.0143
11 0.0000 0.319027 8.6812
12 0.0000 0.319027 8.6812
13 0.0000 0.336689 9.1618
14 0.0000 0.336689 9.1618
15 0.0000 0.385444 10.4885
16 0.0000 0.745074 20.2745
17 0.0000 0.745074 20.2745
18 0.0000 0.769164 20.9300
19 0.0000 0.867926 23.6175
20 0.0000 0.867926 23.6175
21 0.0000 0.908835 24.7307
22 0.0000 1.217460 33.1288
23 0.0000 1.226232 33.3675
24 0.0000 1.226232 33.3675
25 0.0000 1.254335 34.1322
26 0.0000 1.254335 34.1322
27 0.0000 1.264206 34.4008
28 0.0000 1.311535 35.6887
29 0.0000 1.681314 45.7509
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.454970
1 C : -0.454970
2 H : 0.151657
3 H : 0.151657
4 H : 0.151657
5 H : 0.151657
6 H : 0.151657
7 H : 0.151657
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.356517 s : 3.356517
pz : 1.076944 p : 3.098453
px : 0.944565
py : 1.076944
1 C s : 3.356517 s : 3.356517
pz : 1.076944 p : 3.098453
px : 0.944565
py : 1.076944
2 H s : 0.848343 s : 0.848343
3 H s : 0.848343 s : 0.848343
4 H s : 0.848343 s : 0.848343
5 H s : 0.848343 s : 0.848343
6 H s : 0.848343 s : 0.848343
7 H s : 0.848343 s : 0.848343
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.317003
1 C : -0.317003
2 H : 0.105668
3 H : 0.105668
4 H : 0.105668
5 H : 0.105668
6 H : 0.105668
7 H : 0.105668
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.995430 s : 2.995430
pz : 1.133479 p : 3.321573
px : 1.054614
py : 1.133479
1 C s : 2.995430 s : 2.995430
pz : 1.133479 p : 3.321573
px : 1.054614
py : 1.133479
2 H s : 0.894332 s : 0.894332
3 H s : 0.894332 s : 0.894332
4 H s : 0.894332 s : 0.894332
5 H s : 0.894332 s : 0.894332
6 H s : 0.894332 s : 0.894332
7 H s : 0.894332 s : 0.894332
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4550 6.0000 -0.4550 3.7793 3.7793 -0.0000
1 C 6.4550 6.0000 -0.4550 3.7793 3.7793 0.0000
2 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
3 H 0.8483 1.0000 0.1517 0.9304 0.9304 0.0000
4 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
5 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
6 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
7 H 0.8483 1.0000 0.1517 0.9304 0.9304 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9387 B( 0-C , 2-H ) : 0.9592 B( 0-C , 3-H ) : 0.9592
B( 0-C , 4-H ) : 0.9592 B( 1-C , 5-H ) : 0.9592 B( 1-C , 6-H ) : 0.9592
B( 1-C , 7-H ) : 0.9592
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.352 sec
Sum of individual times .... 2.311 sec ( 98.2%)
Fock matrix formation .... 2.301 sec ( 97.8%)
Diagonalization .... 0.003 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.001 sec ( 0.0%)
SOSCF solution .... 0.004 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.195061289869
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.738 sec (= 0.046 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 13.1 %
SCF iterations ... 2.378 sec (= 0.040 min) 86.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 986 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.7 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.700000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.092142 -1.011003 0.000000
H 2.092142 0.505501 -0.875554
H 2.092142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.212534427666128 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 3.953575540927770 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 3.953575540927770 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 3.953575540927770 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.700000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.212534 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 40.4651090660 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.337e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1832832955 0.000000000000 0.00455181 0.00052924 0.0201299 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.18367895 -0.0003956516 0.003074 0.003074 0.013394 0.001542
*** Restarting incremental Fock matrix formation ***
2 -79.18485097 -0.0011720264 0.002974 0.003071 0.002909 0.000489
3 -79.18494457 -0.0000936005 0.001438 0.001571 0.002049 0.000253
4 -79.18495351 -0.0000089377 0.000245 0.000170 0.000254 0.000034
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.18495387 Eh -2154.73214 eV
Components:
Nuclear Repulsion : 40.46510907 Eh 1101.11160 eV
Electronic Energy : -119.65006294 Eh -3255.84374 eV
One Electron Energy: -185.43494453 Eh -5045.94137 eV
Two Electron Energy: 65.78488159 Eh 1790.09763 eV
Virial components:
Potential Energy : -158.26734045 Eh -4306.67328 eV
Kinetic Energy : 79.08238657 Eh 2151.94114 eV
Virial Ratio : 2.00129697
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.6215e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.8175e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.4395e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.3092e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.3636e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.224032 -305.4214
1 2.0000 -11.223732 -305.4133
2 2.0000 -0.987554 -26.8727
3 2.0000 -0.862934 -23.4816
4 2.0000 -0.581622 -15.8267
5 2.0000 -0.581622 -15.8267
6 2.0000 -0.500986 -13.6325
7 2.0000 -0.500986 -13.6325
8 2.0000 -0.469012 -12.7625
9 0.0000 0.243567 6.6278
10 0.0000 0.281793 7.6680
11 0.0000 0.322543 8.7769
12 0.0000 0.322543 8.7769
13 0.0000 0.336086 9.1454
14 0.0000 0.336086 9.1454
15 0.0000 0.357759 9.7351
16 0.0000 0.729564 19.8524
17 0.0000 0.729564 19.8524
18 0.0000 0.810279 22.0488
19 0.0000 0.862233 23.4626
20 0.0000 0.876599 23.8535
21 0.0000 0.876599 23.8535
22 0.0000 1.205237 32.7962
23 0.0000 1.236037 33.6343
24 0.0000 1.236037 33.6343
25 0.0000 1.240040 33.7432
26 0.0000 1.240040 33.7432
27 0.0000 1.260628 34.3034
28 0.0000 1.313953 35.7545
29 0.0000 1.653296 44.9885
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.456480
1 C : -0.456480
2 H : 0.152160
3 H : 0.152160
4 H : 0.152160
5 H : 0.152160
6 H : 0.152160
7 H : 0.152160
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.365102 s : 3.365102
pz : 1.071514 p : 3.091377
px : 0.948350
py : 1.071514
1 C s : 3.365102 s : 3.365102
pz : 1.071514 p : 3.091377
px : 0.948350
py : 1.071514
2 H s : 0.847840 s : 0.847840
3 H s : 0.847840 s : 0.847840
4 H s : 0.847840 s : 0.847840
5 H s : 0.847840 s : 0.847840
6 H s : 0.847840 s : 0.847840
7 H s : 0.847840 s : 0.847840
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.319357
1 C : -0.319357
2 H : 0.106452
3 H : 0.106452
4 H : 0.106452
5 H : 0.106452
6 H : 0.106452
7 H : 0.106452
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.011568 s : 3.011568
pz : 1.134243 p : 3.307789
px : 1.039304
py : 1.134243
1 C s : 3.011568 s : 3.011568
pz : 1.134243 p : 3.307789
px : 1.039304
py : 1.134243
2 H s : 0.893548 s : 0.893548
3 H s : 0.893548 s : 0.893548
4 H s : 0.893548 s : 0.893548
5 H s : 0.893548 s : 0.893548
6 H s : 0.893548 s : 0.893548
7 H s : 0.893548 s : 0.893548
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4565 6.0000 -0.4565 3.7962 3.7962 -0.0000
1 C 6.4565 6.0000 -0.4565 3.7962 3.7962 0.0000
2 H 0.8478 1.0000 0.1522 0.9303 0.9303 -0.0000
3 H 0.8478 1.0000 0.1522 0.9303 0.9303 0.0000
4 H 0.8478 1.0000 0.1522 0.9303 0.9303 0.0000
5 H 0.8478 1.0000 0.1522 0.9303 0.9303 -0.0000
6 H 0.8478 1.0000 0.1522 0.9303 0.9303 0.0000
7 H 0.8478 1.0000 0.1522 0.9303 0.9303 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9535 B( 0-C , 2-H ) : 0.9564 B( 0-C , 3-H ) : 0.9564
B( 0-C , 4-H ) : 0.9564 B( 1-C , 5-H ) : 0.9564 B( 1-C , 6-H ) : 0.9564
B( 1-C , 7-H ) : 0.9564
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.784 sec
Sum of individual times .... 1.726 sec ( 96.7%)
Fock matrix formation .... 1.718 sec ( 96.3%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.004 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.184953873940
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.173 sec (= 0.036 min)
GTO integral calculation ... 0.364 sec (= 0.006 min) 16.7 %
SCF iterations ... 1.809 sec (= 0.030 min) 83.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 449 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.8 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.800000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.192142 -1.011003 0.000000
H 2.192142 0.505501 -0.875554
H 2.192142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.401507041058253 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 4.142548154319895 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 4.142548154319895 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 4.142548154319895 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.800000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.401507 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 39.4839996612 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.512e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1688408911 0.000000000000 0.00407920 0.00045028 0.0181862 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.16914750 -0.0003066082 0.002780 0.002780 0.012051 0.001334
*** Restarting incremental Fock matrix formation ***
2 -79.17006802 -0.0009205199 0.002647 0.002924 0.002646 0.000457
3 -79.17014418 -0.0000761648 0.001255 0.001410 0.001821 0.000244
4 -79.17015162 -0.0000074360 0.000222 0.000152 0.000228 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.17015189 Eh -2154.32936 eV
Components:
Nuclear Repulsion : 39.48399966 Eh 1074.41425 eV
Electronic Energy : -118.65415155 Eh -3228.74361 eV
One Electron Energy: -183.46991641 Eh -4992.47024 eV
Two Electron Energy: 64.81576486 Eh 1763.72663 eV
Virial components:
Potential Energy : -158.14673880 Eh -4303.39154 eV
Kinetic Energy : 78.97658691 Eh 2149.06219 eV
Virial Ratio : 2.00245092
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.7289e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.9477e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.5832e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.3698e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.9842e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.231084 -305.6133
1 2.0000 -11.230857 -305.6072
2 2.0000 -0.972625 -26.4665
3 2.0000 -0.870574 -23.6895
4 2.0000 -0.574526 -15.6336
5 2.0000 -0.574526 -15.6336
6 2.0000 -0.508592 -13.8395
7 2.0000 -0.508592 -13.8395
8 2.0000 -0.447664 -12.1815
9 0.0000 0.244928 6.6648
10 0.0000 0.263320 7.1653
11 0.0000 0.325250 8.8505
12 0.0000 0.325250 8.8505
13 0.0000 0.335621 9.1327
14 0.0000 0.335621 9.1327
15 0.0000 0.336368 9.1531
16 0.0000 0.716089 19.4858
17 0.0000 0.716089 19.4858
18 0.0000 0.832678 22.6583
19 0.0000 0.846708 23.0401
20 0.0000 0.884098 24.0575
21 0.0000 0.884098 24.0575
22 0.0000 1.192235 32.4424
23 0.0000 1.227703 33.4075
24 0.0000 1.227703 33.4075
25 0.0000 1.242230 33.8028
26 0.0000 1.242230 33.8028
27 0.0000 1.257843 34.2276
28 0.0000 1.312915 35.7262
29 0.0000 1.624284 44.1990
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.455877
1 C : -0.455877
2 H : 0.151959
3 H : 0.151959
4 H : 0.151959
5 H : 0.151959
6 H : 0.151959
7 H : 0.151959
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.371674 s : 3.371674
pz : 1.066270 p : 3.084203
px : 0.951663
py : 1.066270
1 C s : 3.371674 s : 3.371674
pz : 1.066270 p : 3.084203
px : 0.951663
py : 1.066270
2 H s : 0.848041 s : 0.848041
3 H s : 0.848041 s : 0.848041
4 H s : 0.848041 s : 0.848041
5 H s : 0.848041 s : 0.848041
6 H s : 0.848041 s : 0.848041
7 H s : 0.848041 s : 0.848041
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.320879
1 C : -0.320879
2 H : 0.106960
3 H : 0.106960
4 H : 0.106960
5 H : 0.106960
6 H : 0.106960
7 H : 0.106960
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.026142 s : 3.026142
pz : 1.134378 p : 3.294737
px : 1.025981
py : 1.134378
1 C s : 3.026142 s : 3.026142
pz : 1.134378 p : 3.294737
px : 1.025981
py : 1.134378
2 H s : 0.893040 s : 0.893040
3 H s : 0.893040 s : 0.893040
4 H s : 0.893040 s : 0.893040
5 H s : 0.893040 s : 0.893040
6 H s : 0.893040 s : 0.893040
7 H s : 0.893040 s : 0.893040
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4559 6.0000 -0.4559 3.8093 3.8093 -0.0000
1 C 6.4559 6.0000 -0.4559 3.8093 3.8093 -0.0000
2 H 0.8480 1.0000 0.1520 0.9305 0.9305 -0.0000
3 H 0.8480 1.0000 0.1520 0.9305 0.9305 0.0000
4 H 0.8480 1.0000 0.1520 0.9305 0.9305 0.0000
5 H 0.8480 1.0000 0.1520 0.9305 0.9305 -0.0000
6 H 0.8480 1.0000 0.1520 0.9305 0.9305 -0.0000
7 H 0.8480 1.0000 0.1520 0.9305 0.9305 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9646 B( 0-C , 2-H ) : 0.9544 B( 0-C , 3-H ) : 0.9544
B( 0-C , 4-H ) : 0.9544 B( 1-C , 5-H ) : 0.9544 B( 1-C , 6-H ) : 0.9544
B( 1-C , 7-H ) : 0.9544
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.729 sec
Sum of individual times .... 1.688 sec ( 97.6%)
Fock matrix formation .... 1.682 sec ( 97.3%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.170151892865
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.113 sec (= 0.035 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 17.0 %
SCF iterations ... 1.754 sec (= 0.029 min) 83.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 402 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 1.9 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 1.900000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.292142 -1.011003 0.000000
H 2.292142 0.505501 -0.875554
H 2.292142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.590479654450378 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 4.331520767712020 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 4.331520767712020 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 4.331520767712020 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.900000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.590480 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 38.5911608937 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.664e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1517963273 0.000000000000 0.00357365 0.00038212 0.0161424 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.15202827 -0.0002319399 0.002494 0.002494 0.010601 0.001154
*** Restarting incremental Fock matrix formation ***
2 -79.15273288 -0.0007046092 0.002241 0.002718 0.002598 0.000424
3 -79.15279320 -0.0000603205 0.001086 0.001366 0.001703 0.000231
4 -79.15279923 -0.0000060372 0.000193 0.000130 0.000195 0.000025
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.15279943 Eh -2153.85717 eV
Components:
Nuclear Repulsion : 38.59116089 Eh 1050.11887 eV
Electronic Energy : -117.74396032 Eh -3203.97605 eV
One Electron Energy: -181.66988379 Eh -4943.48886 eV
Two Electron Energy: 63.92592347 Eh 1739.51281 eV
Virial components:
Potential Energy : -158.04887491 Eh -4300.72853 eV
Kinetic Energy : 78.89607548 Eh 2146.87136 eV
Virial Ratio : 2.00325395
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9293e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.2054e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.8773e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.3119e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.6955e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.237388 -305.7849
1 2.0000 -11.237207 -305.7799
2 2.0000 -0.960991 -26.1499
3 2.0000 -0.877399 -23.8752
4 2.0000 -0.569011 -15.4836
5 2.0000 -0.569011 -15.4836
6 2.0000 -0.515188 -14.0190
7 2.0000 -0.515188 -14.0190
8 2.0000 -0.427458 -11.6317
9 0.0000 0.239785 6.5249
10 0.0000 0.246344 6.7034
11 0.0000 0.322133 8.7657
12 0.0000 0.327288 8.9060
13 0.0000 0.327288 8.9060
14 0.0000 0.335266 9.1230
15 0.0000 0.335266 9.1230
16 0.0000 0.704677 19.1752
17 0.0000 0.704677 19.1752
18 0.0000 0.815717 22.1968
19 0.0000 0.877410 23.8755
20 0.0000 0.889727 24.2107
21 0.0000 0.889727 24.2107
22 0.0000 1.178490 32.0684
23 0.0000 1.217519 33.1304
24 0.0000 1.217519 33.1304
25 0.0000 1.245522 33.8924
26 0.0000 1.245522 33.8924
27 0.0000 1.255792 34.1719
28 0.0000 1.306735 35.5581
29 0.0000 1.595740 43.4223
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.453644
1 C : -0.453644
2 H : 0.151215
3 H : 0.151215
4 H : 0.151215
5 H : 0.151215
6 H : 0.151215
7 H : 0.151215
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.376383 s : 3.376383
pz : 1.061378 p : 3.077261
px : 0.954504
py : 1.061378
1 C s : 3.376383 s : 3.376383
pz : 1.061378 p : 3.077261
px : 0.954504
py : 1.061378
2 H s : 0.848785 s : 0.848785
3 H s : 0.848785 s : 0.848785
4 H s : 0.848785 s : 0.848785
5 H s : 0.848785 s : 0.848785
6 H s : 0.848785 s : 0.848785
7 H s : 0.848785 s : 0.848785
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.321755
1 C : -0.321755
2 H : 0.107252
3 H : 0.107252
4 H : 0.107252
5 H : 0.107252
6 H : 0.107252
7 H : 0.107252
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.039036 s : 3.039036
pz : 1.134095 p : 3.282719
px : 1.014529
py : 1.134095
1 C s : 3.039036 s : 3.039036
pz : 1.134095 p : 3.282719
px : 1.014529
py : 1.134095
2 H s : 0.892748 s : 0.892748
3 H s : 0.892748 s : 0.892748
4 H s : 0.892748 s : 0.892748
5 H s : 0.892748 s : 0.892748
6 H s : 0.892748 s : 0.892748
7 H s : 0.892748 s : 0.892748
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4536 6.0000 -0.4536 3.8194 3.8194 -0.0000
1 C 6.4536 6.0000 -0.4536 3.8194 3.8194 -0.0000
2 H 0.8488 1.0000 0.1512 0.9311 0.9311 -0.0000
3 H 0.8488 1.0000 0.1512 0.9311 0.9311 0.0000
4 H 0.8488 1.0000 0.1512 0.9311 0.9311 -0.0000
5 H 0.8488 1.0000 0.1512 0.9311 0.9311 -0.0000
6 H 0.8488 1.0000 0.1512 0.9311 0.9311 -0.0000
7 H 0.8488 1.0000 0.1512 0.9311 0.9311 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9720 B( 0-C , 2-H ) : 0.9531 B( 0-C , 3-H ) : 0.9531
B( 0-C , 4-H ) : 0.9531 B( 1-C , 5-H ) : 0.9531 B( 1-C , 6-H ) : 0.9531
B( 1-C , 7-H ) : 0.9531
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.654 sec
Sum of individual times .... 2.621 sec ( 98.8%)
Fock matrix formation .... 2.615 sec ( 98.5%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.0%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.1%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.152799426977
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 3.048 sec (= 0.051 min)
GTO integral calculation ... 0.367 sec (= 0.006 min) 12.0 %
SCF iterations ... 2.681 sec (= 0.045 min) 88.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 297 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.0 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.000000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.392142 -1.011003 0.000000
H 2.392142 0.505501 -0.875554
H 2.392142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.779452267842503 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 4.520493381104146 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 4.520493381104146 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 4.520493381104146 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.000000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.779452 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 37.7749225323 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.795e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1334730040 0.000000000000 0.00308468 0.00032509 0.0141389 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.13364545 -0.0001724481 0.002246 0.002246 0.009191 0.000999
*** Restarting incremental Fock matrix formation ***
2 -79.13417491 -0.0005294605 0.002098 0.002480 0.002483 0.000389
3 -79.13422178 -0.0000468656 0.000945 0.001286 0.001573 0.000214
4 -79.13422660 -0.0000048185 0.000164 0.000111 0.000163 0.000021
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.13422673 Eh -2153.35178 eV
Components:
Nuclear Repulsion : 37.77492253 Eh 1027.90790 eV
Electronic Energy : -116.90914926 Eh -3181.25968 eV
One Electron Energy: -180.01571580 Eh -4898.47666 eV
Two Electron Energy: 63.10656654 Eh 1717.21698 eV
Virial components:
Potential Energy : -157.96994207 Eh -4298.58066 eV
Kinetic Energy : 78.83571535 Eh 2145.22888 eV
Virial Ratio : 2.00378650
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3114e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.7011e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.3133e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.1530e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.5208e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.242926 -305.9356
1 2.0000 -11.242775 -305.9315
2 2.0000 -0.952013 -25.9056
3 2.0000 -0.883452 -24.0399
4 2.0000 -0.564799 -15.3689
5 2.0000 -0.564799 -15.3689
6 2.0000 -0.520919 -14.1749
7 2.0000 -0.520919 -14.1749
8 2.0000 -0.408507 -11.1160
9 0.0000 0.214308 5.8316
10 0.0000 0.247749 6.7416
11 0.0000 0.312720 8.5095
12 0.0000 0.328757 8.9459
13 0.0000 0.328757 8.9459
14 0.0000 0.334988 9.1155
15 0.0000 0.334988 9.1155
16 0.0000 0.695289 18.9198
17 0.0000 0.695289 18.9198
18 0.0000 0.808063 21.9885
19 0.0000 0.892973 24.2990
20 0.0000 0.892973 24.2990
21 0.0000 0.901843 24.5404
22 0.0000 1.163679 31.6653
23 0.0000 1.209608 32.9151
24 0.0000 1.209608 32.9151
25 0.0000 1.246547 33.9203
26 0.0000 1.246547 33.9203
27 0.0000 1.254358 34.1328
28 0.0000 1.296108 35.2689
29 0.0000 1.568529 42.6819
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.450498
1 C : -0.450498
2 H : 0.150166
3 H : 0.150166
4 H : 0.150166
5 H : 0.150166
6 H : 0.150166
7 H : 0.150166
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.379669 s : 3.379669
pz : 1.056999 p : 3.070829
px : 0.956832
py : 1.056999
1 C s : 3.379669 s : 3.379669
pz : 1.056999 p : 3.070829
px : 0.956832
py : 1.056999
2 H s : 0.849834 s : 0.849834
3 H s : 0.849834 s : 0.849834
4 H s : 0.849834 s : 0.849834
5 H s : 0.849834 s : 0.849834
6 H s : 0.849834 s : 0.849834
7 H s : 0.849834 s : 0.849834
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.322244
1 C : -0.322244
2 H : 0.107415
3 H : 0.107415
4 H : 0.107415
5 H : 0.107415
6 H : 0.107415
7 H : 0.107415
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.050284 s : 3.050284
pz : 1.133591 p : 3.271960
px : 1.004778
py : 1.133591
1 C s : 3.050284 s : 3.050284
pz : 1.133591 p : 3.271960
px : 1.004778
py : 1.133591
2 H s : 0.892585 s : 0.892585
3 H s : 0.892585 s : 0.892585
4 H s : 0.892585 s : 0.892585
5 H s : 0.892585 s : 0.892585
6 H s : 0.892585 s : 0.892585
7 H s : 0.892585 s : 0.892585
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4505 6.0000 -0.4505 3.8270 3.8270 -0.0000
1 C 6.4505 6.0000 -0.4505 3.8270 3.8270 -0.0000
2 H 0.8498 1.0000 0.1502 0.9318 0.9318 0.0000
3 H 0.8498 1.0000 0.1502 0.9318 0.9318 -0.0000
4 H 0.8498 1.0000 0.1502 0.9318 0.9318 -0.0000
5 H 0.8498 1.0000 0.1502 0.9318 0.9318 0.0000
6 H 0.8498 1.0000 0.1502 0.9318 0.9318 -0.0000
7 H 0.8498 1.0000 0.1502 0.9318 0.9318 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9766 B( 0-C , 2-H ) : 0.9524 B( 0-C , 3-H ) : 0.9524
B( 0-C , 4-H ) : 0.9524 B( 1-C , 5-H ) : 0.9524 B( 1-C , 6-H ) : 0.9524
B( 1-C , 7-H ) : 0.9524
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.705 sec
Sum of individual times .... 1.653 sec ( 97.0%)
Fock matrix formation .... 1.646 sec ( 96.6%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.134226727867
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.088 sec (= 0.035 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 17.2 %
SCF iterations ... 1.730 sec (= 0.029 min) 82.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 349 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.1 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.100000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.492142 -1.011003 0.000000
H 2.492142 0.505501 -0.875554
H 2.492142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 3.968424881234629 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 4.709465994496271 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 4.709465994496271 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 4.709465994496271 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.100000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.968425 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 37.0256413748 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.907e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.1147024157 0.000000000000 0.00264854 0.00027747 0.0122989 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.11482973 -0.0001273139 0.002053 0.002053 0.007931 0.000865
*** Restarting incremental Fock matrix formation ***
2 -79.11522425 -0.0003945235 0.001986 0.002224 0.002327 0.000353
3 -79.11526030 -0.0000360465 0.000837 0.001183 0.001435 0.000195
4 -79.11526411 -0.0000038075 0.000138 0.000093 0.000135 0.000018
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.11526419 Eh -2152.83579 eV
Components:
Nuclear Repulsion : 37.02564137 Eh 1007.51892 eV
Electronic Energy : -116.14090557 Eh -3160.35471 eV
One Electron Energy: -178.49082299 Eh -4856.98222 eV
Two Electron Energy: 62.34991743 Eh 1696.62751 eV
Virial components:
Potential Energy : -157.90673993 Eh -4296.86084 eV
Kinetic Energy : 78.79147574 Eh 2144.02505 eV
Virial Ratio : 2.00410944
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.6570e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.5464e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.8525e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.9257e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.4462e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.247739 -306.0665
1 2.0000 -11.247612 -306.0631
2 2.0000 -0.945159 -25.7191
3 2.0000 -0.888800 -24.1855
4 2.0000 -0.561660 -15.2836
5 2.0000 -0.561660 -15.2836
6 2.0000 -0.525919 -14.3110
7 2.0000 -0.525919 -14.3110
8 2.0000 -0.390852 -10.6356
9 0.0000 0.189317 5.1516
10 0.0000 0.249092 6.7781
11 0.0000 0.305926 8.3247
12 0.0000 0.329731 8.9724
13 0.0000 0.329731 8.9724
14 0.0000 0.334758 9.1092
15 0.0000 0.334758 9.1092
16 0.0000 0.687838 18.7170
17 0.0000 0.687838 18.7170
18 0.0000 0.807317 21.9682
19 0.0000 0.893564 24.3151
20 0.0000 0.893564 24.3151
21 0.0000 0.919564 25.0226
22 0.0000 1.147757 31.2321
23 0.0000 1.203955 32.7613
24 0.0000 1.203955 32.7613
25 0.0000 1.245855 33.9014
26 0.0000 1.245855 33.9014
27 0.0000 1.253299 34.1040
28 0.0000 1.283205 34.9178
29 0.0000 1.542968 41.9863
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.447173
1 C : -0.447173
2 H : 0.149058
3 H : 0.149058
4 H : 0.149058
5 H : 0.149058
6 H : 0.149058
7 H : 0.149058
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.382057 s : 3.382057
pz : 1.053258 p : 3.065116
px : 0.958600
py : 1.053258
1 C s : 3.382057 s : 3.382057
pz : 1.053258 p : 3.065116
px : 0.958600
py : 1.053258
2 H s : 0.850942 s : 0.850942
3 H s : 0.850942 s : 0.850942
4 H s : 0.850942 s : 0.850942
5 H s : 0.850942 s : 0.850942
6 H s : 0.850942 s : 0.850942
7 H s : 0.850942 s : 0.850942
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.322614
1 C : -0.322614
2 H : 0.107538
3 H : 0.107538
4 H : 0.107538
5 H : 0.107538
6 H : 0.107538
7 H : 0.107538
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.060023 s : 3.060023
pz : 1.133033 p : 3.262590
px : 0.996525
py : 1.133033
1 C s : 3.060023 s : 3.060023
pz : 1.133033 p : 3.262590
px : 0.996525
py : 1.133033
2 H s : 0.892462 s : 0.892462
3 H s : 0.892462 s : 0.892462
4 H s : 0.892462 s : 0.892462
5 H s : 0.892462 s : 0.892462
6 H s : 0.892462 s : 0.892462
7 H s : 0.892462 s : 0.892462
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4472 6.0000 -0.4472 3.8325 3.8325 -0.0000
1 C 6.4472 6.0000 -0.4472 3.8325 3.8325 -0.0000
2 H 0.8509 1.0000 0.1491 0.9327 0.9327 -0.0000
3 H 0.8509 1.0000 0.1491 0.9327 0.9327 -0.0000
4 H 0.8509 1.0000 0.1491 0.9327 0.9327 -0.0000
5 H 0.8509 1.0000 0.1491 0.9327 0.9327 -0.0000
6 H 0.8509 1.0000 0.1491 0.9327 0.9327 0.0000
7 H 0.8509 1.0000 0.1491 0.9327 0.9327 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9790 B( 0-C , 2-H ) : 0.9520 B( 0-C , 3-H ) : 0.9520
B( 0-C , 4-H ) : 0.9520 B( 1-C , 5-H ) : 0.9520 B( 1-C , 6-H ) : 0.9520
B( 1-C , 7-H ) : 0.9520
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.696 sec
Sum of individual times .... 1.655 sec ( 97.6%)
Fock matrix formation .... 1.648 sec ( 97.2%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.115264193599
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.080 sec (= 0.035 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 17.2 %
SCF iterations ... 1.722 sec (= 0.029 min) 82.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 322 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.2 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.200000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.592142 -1.011003 0.000000
H 2.592142 0.505501 -0.875554
H 2.592142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 4.157397494626754 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 4.898438607888396 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 4.898438607888396 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 4.898438607888396 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.200000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.157397 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 36.3352677218 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.006e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0960196581 0.000000000000 0.00228284 0.00023735 0.0106994 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.09611400 -0.0000943443 0.001920 0.001920 0.006872 0.000748
*** Restarting incremental Fock matrix formation ***
2 -79.09640856 -0.0002945528 0.001907 0.001964 0.002154 0.000317
3 -79.09643623 -0.0000276756 0.000762 0.001066 0.001304 0.000176
4 -79.09643923 -0.0000029954 0.000116 0.000080 0.000111 0.000015
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.09643928 Eh -2152.32353 eV
Components:
Nuclear Repulsion : 36.33526772 Eh 988.73290 eV
Electronic Energy : -115.43170701 Eh -3141.05644 eV
One Electron Energy: -177.08086996 Eh -4818.61545 eV
Two Electron Energy: 61.64916295 Eh 1677.55901 eV
Virial components:
Potential Energy : -157.85653260 Eh -4295.49463 eV
Kinetic Energy : 78.76009331 Eh 2143.17110 eV
Virial Ratio : 2.00427051
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7191e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.2809e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.4625e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.6661e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.4289e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.251902 -306.1798
1 2.0000 -11.251794 -306.1769
2 2.0000 -0.939994 -25.5785
3 2.0000 -0.893520 -24.3139
4 2.0000 -0.559404 -15.2222
5 2.0000 -0.559404 -15.2222
6 2.0000 -0.530303 -14.4303
7 2.0000 -0.530303 -14.4303
8 2.0000 -0.374490 -10.1904
9 0.0000 0.165876 4.5137
10 0.0000 0.250334 6.8119
11 0.0000 0.300581 8.1792
12 0.0000 0.330275 8.9872
13 0.0000 0.330275 8.9872
14 0.0000 0.334546 9.1035
15 0.0000 0.334546 9.1035
16 0.0000 0.682207 18.5638
17 0.0000 0.682207 18.5638
18 0.0000 0.811648 22.0861
19 0.0000 0.891498 24.2589
20 0.0000 0.891498 24.2589
21 0.0000 0.929886 25.3035
22 0.0000 1.131618 30.7929
23 0.0000 1.200379 32.6640
24 0.0000 1.200379 32.6640
25 0.0000 1.243907 33.8484
26 0.0000 1.243907 33.8484
27 0.0000 1.252304 34.0769
28 0.0000 1.270407 34.5695
29 0.0000 1.518925 41.3320
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.444274
1 C : -0.444274
2 H : 0.148091
3 H : 0.148091
4 H : 0.148091
5 H : 0.148091
6 H : 0.148091
7 H : 0.148091
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.384010 s : 3.384010
pz : 1.050236 p : 3.060265
px : 0.959793
py : 1.050236
1 C s : 3.384010 s : 3.384010
pz : 1.050236 p : 3.060265
px : 0.959793
py : 1.050236
2 H s : 0.851909 s : 0.851909
3 H s : 0.851909 s : 0.851909
4 H s : 0.851909 s : 0.851909
5 H s : 0.851909 s : 0.851909
6 H s : 0.851909 s : 0.851909
7 H s : 0.851909 s : 0.851909
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.323092
1 C : -0.323092
2 H : 0.107697
3 H : 0.107697
4 H : 0.107697
5 H : 0.107697
6 H : 0.107697
7 H : 0.107697
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.068442 s : 3.068442
pz : 1.132546 p : 3.254650
px : 0.989557
py : 1.132546
1 C s : 3.068442 s : 3.068442
pz : 1.132546 p : 3.254650
px : 0.989557
py : 1.132546
2 H s : 0.892303 s : 0.892303
3 H s : 0.892303 s : 0.892303
4 H s : 0.892303 s : 0.892303
5 H s : 0.892303 s : 0.892303
6 H s : 0.892303 s : 0.892303
7 H s : 0.892303 s : 0.892303
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4443 6.0000 -0.4443 3.8363 3.8363 0.0000
1 C 6.4443 6.0000 -0.4443 3.8363 3.8363 -0.0000
2 H 0.8519 1.0000 0.1481 0.9336 0.9336 -0.0000
3 H 0.8519 1.0000 0.1481 0.9336 0.9336 -0.0000
4 H 0.8519 1.0000 0.1481 0.9336 0.9336 -0.0000
5 H 0.8519 1.0000 0.1481 0.9336 0.9336 -0.0000
6 H 0.8519 1.0000 0.1481 0.9336 0.9336 -0.0000
7 H 0.8519 1.0000 0.1481 0.9336 0.9336 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9798 B( 0-C , 2-H ) : 0.9518 B( 0-C , 3-H ) : 0.9518
B( 0-C , 4-H ) : 0.9518 B( 1-C , 5-H ) : 0.9518 B( 1-C , 6-H ) : 0.9518
B( 1-C , 7-H ) : 0.9518
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.673 sec
Sum of individual times .... 1.619 sec ( 96.8%)
Fock matrix formation .... 1.613 sec ( 96.4%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.096439283496
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.063 sec (= 0.034 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 17.7 %
SCF iterations ... 1.698 sec (= 0.028 min) 82.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 317 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.3 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.300000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.692142 -1.011003 0.000000
H 2.692142 0.505501 -0.875554
H 2.692142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 4.346370108018879 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 5.087411221280520 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 5.087411221280520 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 5.087411221280520 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.300000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.346370 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 35.6970210241 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.093e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0777766162 0.000000000000 0.00198949 0.00020351 0.0093665 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.07784746 -0.0000708455 0.001831 0.001831 0.006021 0.000645
*** Restarting incremental Fock matrix formation ***
2 -79.07806981 -0.0002223493 0.001849 0.001710 0.001977 0.000281
3 -79.07809117 -0.0000213570 0.000711 0.000944 0.001186 0.000158
4 -79.07809352 -0.0000023565 0.000100 0.000069 0.000093 0.000013
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.07809356 Eh -2151.82432 eV
Components:
Nuclear Repulsion : 35.69702102 Eh 971.36533 eV
Electronic Energy : -114.77511459 Eh -3123.18965 eV
One Electron Energy: -175.77351177 Eh -4783.04042 eV
Two Electron Energy: 60.99839718 Eh 1659.85077 eV
Virial components:
Potential Energy : -157.81699729 Eh -4294.41882 eV
Kinetic Energy : 78.73890372 Eh 2142.59450 eV
Virial Ratio : 2.00430778
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.9624e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.9816e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.1187e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.4132e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.4150e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.255493 -306.2775
1 2.0000 -11.255403 -306.2751
2 2.0000 -0.936165 -25.4744
3 2.0000 -0.897692 -24.4274
4 2.0000 -0.557867 -15.1803
5 2.0000 -0.557867 -15.1803
6 2.0000 -0.534170 -14.5355
7 2.0000 -0.534170 -14.5355
8 2.0000 -0.359396 -9.7797
9 0.0000 0.144301 3.9266
10 0.0000 0.251455 6.8424
11 0.0000 0.296123 8.0579
12 0.0000 0.330447 8.9919
13 0.0000 0.330447 8.9919
14 0.0000 0.334330 9.0976
15 0.0000 0.334330 9.0976
16 0.0000 0.678259 18.4564
17 0.0000 0.678259 18.4564
18 0.0000 0.819577 22.3018
19 0.0000 0.887005 24.1366
20 0.0000 0.887005 24.1366
21 0.0000 0.931865 25.3573
22 0.0000 1.117307 30.4035
23 0.0000 1.198555 32.6143
24 0.0000 1.198555 32.6143
25 0.0000 1.241088 33.7717
26 0.0000 1.241088 33.7717
27 0.0000 1.251075 34.0435
28 0.0000 1.259308 34.2675
29 0.0000 1.495951 40.7069
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.442218
1 C : -0.442218
2 H : 0.147406
3 H : 0.147406
4 H : 0.147406
5 H : 0.147406
6 H : 0.147406
7 H : 0.147406
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.385865 s : 3.385865
pz : 1.047962 p : 3.056353
px : 0.960430
py : 1.047962
1 C s : 3.385865 s : 3.385865
pz : 1.047962 p : 3.056353
px : 0.960430
py : 1.047962
2 H s : 0.852594 s : 0.852594
3 H s : 0.852594 s : 0.852594
4 H s : 0.852594 s : 0.852594
5 H s : 0.852594 s : 0.852594
6 H s : 0.852594 s : 0.852594
7 H s : 0.852594 s : 0.852594
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.323841
1 C : -0.323841
2 H : 0.107947
3 H : 0.107947
4 H : 0.107947
5 H : 0.107947
6 H : 0.107947
7 H : 0.107947
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.075738 s : 3.075738
pz : 1.132215 p : 3.248102
px : 0.983673
py : 1.132215
1 C s : 3.075738 s : 3.075738
pz : 1.132215 p : 3.248102
px : 0.983673
py : 1.132215
2 H s : 0.892053 s : 0.892053
3 H s : 0.892053 s : 0.892053
4 H s : 0.892053 s : 0.892053
5 H s : 0.892053 s : 0.892053
6 H s : 0.892053 s : 0.892053
7 H s : 0.892053 s : 0.892053
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4422 6.0000 -0.4422 3.8387 3.8387 -0.0000
1 C 6.4422 6.0000 -0.4422 3.8387 3.8387 0.0000
2 H 0.8526 1.0000 0.1474 0.9343 0.9343 -0.0000
3 H 0.8526 1.0000 0.1474 0.9343 0.9343 -0.0000
4 H 0.8526 1.0000 0.1474 0.9343 0.9343 -0.0000
5 H 0.8526 1.0000 0.1474 0.9343 0.9343 -0.0000
6 H 0.8526 1.0000 0.1474 0.9343 0.9343 0.0000
7 H 0.8526 1.0000 0.1474 0.9343 0.9343 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9796 B( 0-C , 2-H ) : 0.9517 B( 0-C , 3-H ) : 0.9517
B( 0-C , 4-H ) : 0.9517 B( 1-C , 5-H ) : 0.9517 B( 1-C , 6-H ) : 0.9517
B( 1-C , 7-H ) : 0.9517
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.661 sec
Sum of individual times .... 1.607 sec ( 96.7%)
Fock matrix formation .... 1.600 sec ( 96.4%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.078093564027
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.048 sec (= 0.034 min)
GTO integral calculation ... 0.362 sec (= 0.006 min) 17.7 %
SCF iterations ... 1.686 sec (= 0.028 min) 82.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 302 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.4 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.400000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.792142 -1.011003 0.000000
H 2.792142 0.505501 -0.875554
H 2.792142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 4.535342721411004 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 5.276383834672647 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 5.276383834672647 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 5.276383834672647 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.400000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.535343 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 35.1051433908 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.169e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0602050163 0.000000000000 0.00176093 0.00017542 0.0082862 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.06025933 -0.0000543131 0.001757 0.001757 0.005356 0.000557
*** Restarting incremental Fock matrix formation ***
2 -79.06043024 -0.0001709080 0.001781 0.001467 0.001808 0.000247
3 -79.06044690 -0.0000166585 0.000669 0.000820 0.001082 0.000140
4 -79.06044876 -0.0000018603 0.000087 0.000061 0.000080 0.000011
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.06044879 Eh -2151.34418 eV
Components:
Nuclear Repulsion : 35.10514339 Eh 955.25952 eV
Electronic Energy : -114.16559218 Eh -3106.60370 eV
One Electron Energy: -174.55812980 Eh -4749.96820 eV
Two Electron Energy: 60.39253762 Eh 1643.36450 eV
Virial components:
Potential Energy : -157.78618535 Eh -4293.58038 eV
Kinetic Energy : 78.72573657 Eh 2142.23620 eV
Virial Ratio : 2.00425162
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.9499e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.7552e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 2.7969e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.1912e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.3635e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.258589 -306.3618
1 2.0000 -11.258514 -306.3597
2 2.0000 -0.933385 -25.3987
3 2.0000 -0.901388 -24.5280
4 2.0000 -0.556906 -15.1542
5 2.0000 -0.556906 -15.1542
6 2.0000 -0.537597 -14.6288
7 2.0000 -0.537597 -14.6288
8 2.0000 -0.345528 -9.4023
9 0.0000 0.124584 3.3901
10 0.0000 0.252443 6.8693
11 0.0000 0.292269 7.9530
12 0.0000 0.330307 8.9881
13 0.0000 0.330307 8.9881
14 0.0000 0.334091 9.0911
15 0.0000 0.334091 9.0911
16 0.0000 0.675845 18.3907
17 0.0000 0.675845 18.3907
18 0.0000 0.829868 22.5819
19 0.0000 0.880477 23.9590
20 0.0000 0.880477 23.9590
21 0.0000 0.925004 25.1706
22 0.0000 1.107112 30.1261
23 0.0000 1.198080 32.6014
24 0.0000 1.198080 32.6014
25 0.0000 1.237715 33.6799
26 0.0000 1.237715 33.6799
27 0.0000 1.249411 33.9982
28 0.0000 1.250482 34.0274
29 0.0000 1.473440 40.0943
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.441232
1 C : -0.441232
2 H : 0.147077
3 H : 0.147077
4 H : 0.147077
5 H : 0.147077
6 H : 0.147077
7 H : 0.147077
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.387832 s : 3.387832
pz : 1.046417 p : 3.053399
px : 0.960565
py : 1.046417
1 C s : 3.387832 s : 3.387832
pz : 1.046417 p : 3.053399
px : 0.960565
py : 1.046417
2 H s : 0.852923 s : 0.852923
3 H s : 0.852923 s : 0.852923
4 H s : 0.852923 s : 0.852923
5 H s : 0.852923 s : 0.852923
6 H s : 0.852923 s : 0.852923
7 H s : 0.852923 s : 0.852923
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.324951
1 C : -0.324951
2 H : 0.108317
3 H : 0.108317
4 H : 0.108317
5 H : 0.108317
6 H : 0.108317
7 H : 0.108317
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.082098 s : 3.082098
pz : 1.132081 p : 3.242853
px : 0.978690
py : 1.132081
1 C s : 3.082098 s : 3.082098
pz : 1.132081 p : 3.242853
px : 0.978690
py : 1.132081
2 H s : 0.891683 s : 0.891683
3 H s : 0.891683 s : 0.891683
4 H s : 0.891683 s : 0.891683
5 H s : 0.891683 s : 0.891683
6 H s : 0.891683 s : 0.891683
7 H s : 0.891683 s : 0.891683
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4412 6.0000 -0.4412 3.8399 3.8399 -0.0000
1 C 6.4412 6.0000 -0.4412 3.8399 3.8399 -0.0000
2 H 0.8529 1.0000 0.1471 0.9348 0.9348 -0.0000
3 H 0.8529 1.0000 0.1471 0.9348 0.9348 0.0000
4 H 0.8529 1.0000 0.1471 0.9348 0.9348 -0.0000
5 H 0.8529 1.0000 0.1471 0.9348 0.9348 -0.0000
6 H 0.8529 1.0000 0.1471 0.9348 0.9348 -0.0000
7 H 0.8529 1.0000 0.1471 0.9348 0.9348 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9788 B( 0-C , 2-H ) : 0.9516 B( 0-C , 3-H ) : 0.9516
B( 0-C , 4-H ) : 0.9516 B( 1-C , 5-H ) : 0.9516 B( 1-C , 6-H ) : 0.9516
B( 1-C , 7-H ) : 0.9516
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.628 sec
Sum of individual times .... 1.590 sec ( 97.7%)
Fock matrix formation .... 1.584 sec ( 97.3%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.060448785715
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.013 sec (= 0.034 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 17.8 %
SCF iterations ... 1.654 sec (= 0.028 min) 82.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 264 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.5 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.500000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.892142 -1.011003 0.000000
H 2.892142 0.505501 -0.875554
H 2.892142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 4.724315334803129 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 5.465356448064771 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 5.465356448064771 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 5.465356448064771 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.500000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.724315 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 34.5547096216 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.237e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0434515015 0.000000000000 0.00158544 0.00015293 0.0074218 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.04349422 -0.0000427224 0.001674 0.001674 0.004845 0.000484
*** Restarting incremental Fock matrix formation ***
2 -79.04362863 -0.0001344025 0.001684 0.001354 0.001650 0.000216
3 -79.04364182 -0.0000131906 0.000629 0.000755 0.000994 0.000123
4 -79.04364330 -0.0000014801 0.000078 0.000056 0.000071 0.000010
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.04364332 Eh -2150.88688 eV
Components:
Nuclear Repulsion : 34.55470962 Eh 940.28145 eV
Electronic Energy : -113.59835294 Eh -3091.16834 eV
One Electron Energy: -173.42557431 Eh -4719.14979 eV
Two Electron Energy: 59.82722137 Eh 1627.98146 eV
Virial components:
Potential Energy : -157.76247410 Eh -4292.93517 eV
Kinetic Energy : 78.71883078 Eh 2142.04829 eV
Virial Ratio : 2.00412624
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.3049e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.5916e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 2.4812e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.0417e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.2633e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.261254 -306.4343
1 2.0000 -11.261194 -306.4327
2 2.0000 -0.931420 -25.3452
3 2.0000 -0.904671 -24.6173
4 2.0000 -0.556399 -15.1404
5 2.0000 -0.556399 -15.1404
6 2.0000 -0.540648 -14.7118
7 2.0000 -0.540648 -14.7118
8 2.0000 -0.332831 -9.0568
9 0.0000 0.106598 2.9007
10 0.0000 0.253298 6.8926
11 0.0000 0.288860 7.8603
12 0.0000 0.329917 8.9775
13 0.0000 0.329917 8.9775
14 0.0000 0.333818 9.0836
15 0.0000 0.333818 9.0836
16 0.0000 0.674810 18.3625
17 0.0000 0.674810 18.3625
18 0.0000 0.841490 22.8981
19 0.0000 0.872382 23.7387
20 0.0000 0.872382 23.7387
21 0.0000 0.910315 24.7709
22 0.0000 1.101975 29.9863
23 0.0000 1.198537 32.6138
24 0.0000 1.198537 32.6138
25 0.0000 1.234042 33.5800
26 0.0000 1.234042 33.5800
27 0.0000 1.243827 33.8463
28 0.0000 1.247223 33.9387
29 0.0000 1.450795 39.4781
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.441381
1 C : -0.441381
2 H : 0.147127
3 H : 0.147127
4 H : 0.147127
5 H : 0.147127
6 H : 0.147127
7 H : 0.147127
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.390008 s : 3.390008
pz : 1.045549 p : 3.051374
px : 0.960275
py : 1.045549
1 C s : 3.390008 s : 3.390008
pz : 1.045549 p : 3.051374
px : 0.960275
py : 1.045549
2 H s : 0.852873 s : 0.852873
3 H s : 0.852873 s : 0.852873
4 H s : 0.852873 s : 0.852873
5 H s : 0.852873 s : 0.852873
6 H s : 0.852873 s : 0.852873
7 H s : 0.852873 s : 0.852873
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.326451
1 C : -0.326451
2 H : 0.108817
3 H : 0.108817
4 H : 0.108817
5 H : 0.108817
6 H : 0.108817
7 H : 0.108817
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.087682 s : 3.087682
pz : 1.132159 p : 3.238770
px : 0.974451
py : 1.132159
1 C s : 3.087682 s : 3.087682
pz : 1.132159 p : 3.238770
px : 0.974451
py : 1.132159
2 H s : 0.891183 s : 0.891183
3 H s : 0.891183 s : 0.891183
4 H s : 0.891183 s : 0.891183
5 H s : 0.891183 s : 0.891183
6 H s : 0.891183 s : 0.891183
7 H s : 0.891183 s : 0.891183
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4414 6.0000 -0.4414 3.8401 3.8401 0.0000
1 C 6.4414 6.0000 -0.4414 3.8401 3.8401 -0.0000
2 H 0.8529 1.0000 0.1471 0.9352 0.9352 -0.0000
3 H 0.8529 1.0000 0.1471 0.9352 0.9352 0.0000
4 H 0.8529 1.0000 0.1471 0.9352 0.9352 -0.0000
5 H 0.8529 1.0000 0.1471 0.9352 0.9352 0.0000
6 H 0.8529 1.0000 0.1471 0.9352 0.9352 -0.0000
7 H 0.8529 1.0000 0.1471 0.9352 0.9352 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9776 B( 0-C , 2-H ) : 0.9513 B( 0-C , 3-H ) : 0.9513
B( 0-C , 4-H ) : 0.9513 B( 1-C , 5-H ) : 0.9513 B( 1-C , 6-H ) : 0.9513
B( 1-C , 7-H ) : 0.9513
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.630 sec
Sum of individual times .... 1.575 sec ( 96.6%)
Fock matrix formation .... 1.569 sec ( 96.2%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.043643320102
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 2.015 sec (= 0.034 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 17.8 %
SCF iterations ... 1.656 sec (= 0.028 min) 82.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 264 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.6 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.600000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 2.992142 -1.011003 0.000000
H 2.992142 0.505501 -0.875554
H 2.992142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 4.913287948195254 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 5.654329061456897 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 5.654329061456897 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 5.654329061456897 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.600000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.913288 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 34.0414789351 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.295e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0275985375 0.000000000000 0.00145049 0.00013587 0.0067263 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.02763309 -0.0000345478 0.001580 0.001580 0.004451 0.000427
*** Restarting incremental Fock matrix formation ***
2 -79.02774142 -0.0001083388 0.001561 0.001289 0.001505 0.000188
3 -79.02775206 -0.0000106314 0.000587 0.000725 0.000920 0.000108
4 -79.02775325 -0.0000011909 0.000072 0.000054 0.000065 0.000009
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.02775327 Eh -2150.45449 eV
Components:
Nuclear Repulsion : 34.04147894 Eh 926.31573 eV
Electronic Energy : -113.06923220 Eh -3076.77023 eV
One Electron Energy: -172.36793088 Eh -4690.36985 eV
Two Electron Energy: 59.29869868 Eh 1613.59962 eV
Virial components:
Potential Energy : -157.74451647 Eh -4292.44652 eV
Kinetic Energy : 78.71676320 Eh 2141.99202 eV
Virial Ratio : 2.00395075
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9195e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.4421e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 2.1709e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 9.1645e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.1311e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.263545 -306.4966
1 2.0000 -11.263496 -306.4953
2 2.0000 -0.930081 -25.3088
3 2.0000 -0.907595 -24.6969
4 2.0000 -0.556238 -15.1360
5 2.0000 -0.556238 -15.1360
6 2.0000 -0.543371 -14.7859
7 2.0000 -0.543371 -14.7859
8 2.0000 -0.321241 -8.7414
9 0.0000 0.090174 2.4538
10 0.0000 0.254025 6.9124
11 0.0000 0.285805 7.7772
12 0.0000 0.329335 8.9617
13 0.0000 0.329335 8.9617
14 0.0000 0.333502 9.0750
15 0.0000 0.333502 9.0750
16 0.0000 0.674994 18.3675
17 0.0000 0.674994 18.3675
18 0.0000 0.853601 23.2277
19 0.0000 0.863185 23.4885
20 0.0000 0.863185 23.4885
21 0.0000 0.890321 24.2269
22 0.0000 1.101089 29.9621
23 0.0000 1.199553 32.6415
24 0.0000 1.199553 32.6415
25 0.0000 1.230275 33.4775
26 0.0000 1.230275 33.4775
27 0.0000 1.238982 33.7144
28 0.0000 1.244524 33.8652
29 0.0000 1.427583 38.8465
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.442613
1 C : -0.442613
2 H : 0.147538
3 H : 0.147538
4 H : 0.147538
5 H : 0.147538
6 H : 0.147538
7 H : 0.147538
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.392405 s : 3.392405
pz : 1.045281 p : 3.050208
px : 0.959646
py : 1.045281
1 C s : 3.392405 s : 3.392405
pz : 1.045281 p : 3.050208
px : 0.959646
py : 1.045281
2 H s : 0.852462 s : 0.852462
3 H s : 0.852462 s : 0.852462
4 H s : 0.852462 s : 0.852462
5 H s : 0.852462 s : 0.852462
6 H s : 0.852462 s : 0.852462
7 H s : 0.852462 s : 0.852462
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.328321
1 C : -0.328321
2 H : 0.109440
3 H : 0.109440
4 H : 0.109440
5 H : 0.109440
6 H : 0.109440
7 H : 0.109440
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.092622 s : 3.092622
pz : 1.132438 p : 3.235699
px : 0.970823
py : 1.132438
1 C s : 3.092622 s : 3.092622
pz : 1.132438 p : 3.235699
px : 0.970823
py : 1.132438
2 H s : 0.890560 s : 0.890560
3 H s : 0.890560 s : 0.890560
4 H s : 0.890560 s : 0.890560
5 H s : 0.890560 s : 0.890560
6 H s : 0.890560 s : 0.890560
7 H s : 0.890560 s : 0.890560
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4426 6.0000 -0.4426 3.8395 3.8395 -0.0000
1 C 6.4426 6.0000 -0.4426 3.8395 3.8395 0.0000
2 H 0.8525 1.0000 0.1475 0.9354 0.9354 0.0000
3 H 0.8525 1.0000 0.1475 0.9354 0.9354 -0.0000
4 H 0.8525 1.0000 0.1475 0.9354 0.9354 -0.0000
5 H 0.8525 1.0000 0.1475 0.9354 0.9354 0.0000
6 H 0.8525 1.0000 0.1475 0.9354 0.9354 0.0000
7 H 0.8525 1.0000 0.1475 0.9354 0.9354 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9763 B( 0-C , 2-H ) : 0.9510 B( 0-C , 3-H ) : 0.9510
B( 0-C , 4-H ) : 0.9510 B( 1-C , 5-H ) : 0.9510 B( 1-C , 6-H ) : 0.9510
B( 1-C , 7-H ) : 0.9510
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.612 sec
Sum of individual times .... 1.572 sec ( 97.5%)
Fock matrix formation .... 1.565 sec ( 97.1%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.004 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.027753265494
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.995 sec (= 0.033 min)
GTO integral calculation ... 0.356 sec (= 0.006 min) 17.9 %
SCF iterations ... 1.638 sec (= 0.027 min) 82.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 240 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.7 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.700000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.092142 -1.011003 0.000000
H 3.092142 0.505501 -0.875554
H 3.092142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 5.102260561587380 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 5.843301674849021 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 5.843301674849021 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 5.843301674849021 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.700000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 5.102261 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 33.5617779084 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.344e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -79.0126788066 0.000000000000 0.00134422 0.00012361 0.0061516 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -79.01270747 -0.0000286680 0.001483 0.001483 0.004138 0.000386
*** Restarting incremental Fock matrix formation ***
2 -79.01279683 -0.0000893586 0.001428 0.001212 0.001374 0.000165
3 -79.01280555 -0.0000087204 0.000548 0.000695 0.000856 0.000095
4 -79.01280652 -0.0000009697 0.000068 0.000053 0.000062 0.000008
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -79.01280654 Eh -2150.04777 eV
Components:
Nuclear Repulsion : 33.56177791 Eh 913.26241 eV
Electronic Energy : -112.57458445 Eh -3063.31018 eV
One Electron Energy: -171.37832169 Eh -4663.44122 eV
Two Electron Energy: 58.80373724 Eh 1600.13104 eV
Virial components:
Potential Energy : -157.73119912 Eh -4292.08413 eV
Kinetic Energy : 78.71839258 Eh 2142.03636 eV
Virial Ratio : 2.00374009
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.6317e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 1.2958e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 1.8730e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 8.2706e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 9.9369e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.265506 -306.5500
1 2.0000 -11.265467 -306.5489
2 2.0000 -0.929218 -25.2853
3 2.0000 -0.910202 -24.7679
4 2.0000 -0.556332 -15.1386
5 2.0000 -0.556332 -15.1386
6 2.0000 -0.545803 -14.8521
7 2.0000 -0.545803 -14.8521
8 2.0000 -0.310681 -8.4541
9 0.0000 0.075142 2.0447
10 0.0000 0.254636 6.9290
11 0.0000 0.283045 7.7020
12 0.0000 0.328623 8.9423
13 0.0000 0.328623 8.9423
14 0.0000 0.333140 9.0652
15 0.0000 0.333140 9.0652
16 0.0000 0.676235 18.4013
17 0.0000 0.676235 18.4013
18 0.0000 0.853312 23.2198
19 0.0000 0.853312 23.2198
20 0.0000 0.865534 23.5524
21 0.0000 0.867847 23.6153
22 0.0000 1.102946 30.0127
23 0.0000 1.200834 32.6764
24 0.0000 1.200834 32.6764
25 0.0000 1.226571 33.3767
26 0.0000 1.226571 33.3767
27 0.0000 1.235565 33.6214
28 0.0000 1.241377 33.7796
29 0.0000 1.403636 38.1949
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.444790
1 C : -0.444790
2 H : 0.148263
3 H : 0.148263
4 H : 0.148263
5 H : 0.148263
6 H : 0.148263
7 H : 0.148263
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.394982 s : 3.394982
pz : 1.045519 p : 3.049809
px : 0.958770
py : 1.045519
1 C s : 3.394982 s : 3.394982
pz : 1.045519 p : 3.049809
px : 0.958770
py : 1.045519
2 H s : 0.851737 s : 0.851737
3 H s : 0.851737 s : 0.851737
4 H s : 0.851737 s : 0.851737
5 H s : 0.851737 s : 0.851737
6 H s : 0.851737 s : 0.851737
7 H s : 0.851737 s : 0.851737
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.330503
1 C : -0.330503
2 H : 0.110168
3 H : 0.110168
4 H : 0.110168
5 H : 0.110168
6 H : 0.110168
7 H : 0.110168
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.097025 s : 3.097025
pz : 1.132892 p : 3.233478
px : 0.967693
py : 1.132892
1 C s : 3.097025 s : 3.097025
pz : 1.132892 p : 3.233478
px : 0.967693
py : 1.132892
2 H s : 0.889832 s : 0.889832
3 H s : 0.889832 s : 0.889832
4 H s : 0.889832 s : 0.889832
5 H s : 0.889832 s : 0.889832
6 H s : 0.889832 s : 0.889832
7 H s : 0.889832 s : 0.889832
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4448 6.0000 -0.4448 3.8383 3.8383 0.0000
1 C 6.4448 6.0000 -0.4448 3.8383 3.8383 0.0000
2 H 0.8517 1.0000 0.1483 0.9354 0.9354 -0.0000
3 H 0.8517 1.0000 0.1483 0.9354 0.9354 -0.0000
4 H 0.8517 1.0000 0.1483 0.9354 0.9354 0.0000
5 H 0.8517 1.0000 0.1483 0.9354 0.9354 -0.0000
6 H 0.8517 1.0000 0.1483 0.9354 0.9354 -0.0000
7 H 0.8517 1.0000 0.1483 0.9354 0.9354 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9749 B( 0-C , 2-H ) : 0.9506 B( 0-C , 3-H ) : 0.9506
B( 0-C , 4-H ) : 0.9506 B( 1-C , 5-H ) : 0.9506 B( 1-C , 6-H ) : 0.9506
B( 1-C , 7-H ) : 0.9506
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.594 sec
Sum of individual times .... 1.548 sec ( 97.2%)
Fock matrix formation .... 1.542 sec ( 96.7%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -79.012806539646
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.978 sec (= 0.033 min)
GTO integral calculation ... 0.359 sec (= 0.006 min) 18.1 %
SCF iterations ... 1.619 sec (= 0.027 min) 81.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 228 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.8 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.800000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.192142 -1.011003 0.000000
H 3.192142 0.505501 -0.875554
H 3.192142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 5.291233174979505 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 6.032274288241148 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 6.032274288241148 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 6.032274288241148 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.800000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 5.291233 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 33.1124070907 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.386e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.9986868088 0.000000000000 0.00125593 0.00011496 0.0056531 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -78.99871107 -0.0000242645 0.001388 0.001388 0.003877 0.000356
*** Restarting incremental Fock matrix formation ***
2 -78.99878605 -0.0000749788 0.001294 0.001129 0.001253 0.000145
3 -78.99879331 -0.0000072537 0.000511 0.000666 0.000799 0.000083
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.99879410 Eh -2149.66647 eV
Components:
Nuclear Repulsion : 33.11240709 Eh 901.03440 eV
Electronic Energy : -112.11120119 Eh -3050.70088 eV
One Electron Energy: -170.45087668 Eh -4638.20416 eV
Two Electron Energy: 58.33967548 Eh 1587.50328 eV
Virial components:
Potential Energy : -157.72172763 Eh -4291.82640 eV
Kinetic Energy : 78.72293352 Eh 2142.15993 eV
Virial Ratio : 2.00350420
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.9749e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.9363e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.4279e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 6.5009e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.2644e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.267294 -306.5987
1 2.0000 -11.267262 -306.5978
2 2.0000 -0.928743 -25.2724
3 2.0000 -0.912564 -24.8321
4 2.0000 -0.556637 -15.1469
5 2.0000 -0.556637 -15.1469
6 2.0000 -0.548004 -14.9119
7 2.0000 -0.548004 -14.9119
8 2.0000 -0.301103 -8.1934
9 0.0000 0.061303 1.6681
10 0.0000 0.255132 6.9425
11 0.0000 0.280527 7.6335
12 0.0000 0.327818 8.9204
13 0.0000 0.327818 8.9204
14 0.0000 0.332718 9.0537
15 0.0000 0.332718 9.0537
16 0.0000 0.678344 18.4587
17 0.0000 0.678344 18.4587
18 0.0000 0.843098 22.9419
19 0.0000 0.843098 22.9419
20 0.0000 0.845073 22.9956
21 0.0000 0.876735 23.8572
22 0.0000 1.106236 30.1022
23 0.0000 1.202133 32.7117
24 0.0000 1.202133 32.7117
25 0.0000 1.223018 33.2800
26 0.0000 1.223018 33.2800
27 0.0000 1.233219 33.5576
28 0.0000 1.237813 33.6826
29 0.0000 1.379061 37.5262
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.447747
1 C : -0.447747
2 H : 0.149249
3 H : 0.149249
4 H : 0.149249
5 H : 0.149249
6 H : 0.149249
7 H : 0.149249
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.397680 s : 3.397680
pz : 1.046170 p : 3.050067
px : 0.957726
py : 1.046170
1 C s : 3.397680 s : 3.397680
pz : 1.046170 p : 3.050067
px : 0.957726
py : 1.046170
2 H s : 0.850751 s : 0.850751
3 H s : 0.850751 s : 0.850751
4 H s : 0.850751 s : 0.850751
5 H s : 0.850751 s : 0.850751
6 H s : 0.850751 s : 0.850751
7 H s : 0.850751 s : 0.850751
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.332934
1 C : -0.332934
2 H : 0.110978
3 H : 0.110978
4 H : 0.110978
5 H : 0.110978
6 H : 0.110978
7 H : 0.110978
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.100985 s : 3.100985
pz : 1.133492 p : 3.231949
px : 0.964965
py : 1.133492
1 C s : 3.100985 s : 3.100985
pz : 1.133492 p : 3.231949
px : 0.964965
py : 1.133492
2 H s : 0.889022 s : 0.889022
3 H s : 0.889022 s : 0.889022
4 H s : 0.889022 s : 0.889022
5 H s : 0.889022 s : 0.889022
6 H s : 0.889022 s : 0.889022
7 H s : 0.889022 s : 0.889022
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4477 6.0000 -0.4477 3.8367 3.8367 -0.0000
1 C 6.4477 6.0000 -0.4477 3.8367 3.8367 -0.0000
2 H 0.8508 1.0000 0.1492 0.9353 0.9353 -0.0000
3 H 0.8508 1.0000 0.1492 0.9353 0.9353 0.0000
4 H 0.8508 1.0000 0.1492 0.9353 0.9353 0.0000
5 H 0.8508 1.0000 0.1492 0.9353 0.9353 0.0000
6 H 0.8508 1.0000 0.1492 0.9353 0.9353 -0.0000
7 H 0.8508 1.0000 0.1492 0.9353 0.9353 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9735 B( 0-C , 2-H ) : 0.9501 B( 0-C , 3-H ) : 0.9501
B( 0-C , 4-H ) : 0.9501 B( 1-C , 5-H ) : 0.9501 B( 1-C , 6-H ) : 0.9501
B( 1-C , 7-H ) : 0.9501
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.352 sec
Sum of individual times .... 1.311 sec ( 97.0%)
Fock matrix formation .... 1.305 sec ( 96.5%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.998794103251
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.739 sec (= 0.029 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 20.7 %
SCF iterations ... 1.379 sec (= 0.023 min) 79.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 997 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 2.9 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 2.900000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.292142 -1.011003 0.000000
H 3.292142 0.505501 -0.875554
H 3.292142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 5.480205788371630 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 6.221246901633272 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 6.221246901633272 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 6.221246901633272 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.900000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 5.480206 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 32.6905657948 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.419e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.9855892190 0.000000000000 0.00117640 0.00010829 0.0051934 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -78.98560995 -0.0000207333 0.001290 0.001290 0.003638 0.000333
*** Restarting incremental Fock matrix formation ***
2 -78.98567328 -0.0000633286 0.001158 0.001038 0.001143 0.000129
3 -78.98567935 -0.0000060650 0.000475 0.000635 0.000747 0.000073
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.98568001 Eh -2149.30962 eV
Components:
Nuclear Repulsion : 32.69056579 Eh 889.55552 eV
Electronic Energy : -111.67624580 Eh -3038.86514 eV
One Electron Energy: -169.58004105 Eh -4614.50751 eV
Two Electron Energy: 57.90379525 Eh 1575.64237 eV
Virial components:
Potential Energy : -157.71512225 Eh -4291.64666 eV
Kinetic Energy : 78.72944225 Eh 2142.33704 eV
Virial Ratio : 2.00325466
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.5996e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.7419e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.8091e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 6.2562e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.3008e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.268681 -306.6364
1 2.0000 -11.268655 -306.6357
2 2.0000 -0.928478 -25.2652
3 2.0000 -0.914626 -24.8882
4 2.0000 -0.557019 -15.1573
5 2.0000 -0.557019 -15.1573
6 2.0000 -0.549926 -14.9642
7 2.0000 -0.549926 -14.9642
8 2.0000 -0.292343 -7.9550
9 0.0000 0.048599 1.3225
10 0.0000 0.255554 6.9540
11 0.0000 0.278254 7.5717
12 0.0000 0.327003 8.8982
13 0.0000 0.327003 8.8982
14 0.0000 0.332272 9.0416
15 0.0000 0.332272 9.0416
16 0.0000 0.681207 18.5366
17 0.0000 0.681207 18.5366
18 0.0000 0.823573 22.4106
19 0.0000 0.832888 22.6640
20 0.0000 0.832888 22.6640
21 0.0000 0.886866 24.1329
22 0.0000 1.110154 30.2088
23 0.0000 1.203380 32.7456
24 0.0000 1.203380 32.7456
25 0.0000 1.219768 33.1916
26 0.0000 1.219768 33.1916
27 0.0000 1.231750 33.5176
28 0.0000 1.233897 33.5760
29 0.0000 1.354362 36.8541
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.451234
1 C : -0.451234
2 H : 0.150411
3 H : 0.150411
4 H : 0.150411
5 H : 0.150411
6 H : 0.150411
7 H : 0.150411
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.400376 s : 3.400376
pz : 1.047124 p : 3.050858
px : 0.956609
py : 1.047124
1 C s : 3.400376 s : 3.400376
pz : 1.047124 p : 3.050858
px : 0.956609
py : 1.047124
2 H s : 0.849589 s : 0.849589
3 H s : 0.849589 s : 0.849589
4 H s : 0.849589 s : 0.849589
5 H s : 0.849589 s : 0.849589
6 H s : 0.849589 s : 0.849589
7 H s : 0.849589 s : 0.849589
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.335488
1 C : -0.335488
2 H : 0.111829
3 H : 0.111829
4 H : 0.111829
5 H : 0.111829
6 H : 0.111829
7 H : 0.111829
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.104537 s : 3.104537
pz : 1.134188 p : 3.230951
px : 0.962575
py : 1.134188
1 C s : 3.104537 s : 3.104537
pz : 1.134188 p : 3.230951
px : 0.962575
py : 1.134188
2 H s : 0.888171 s : 0.888171
3 H s : 0.888171 s : 0.888171
4 H s : 0.888171 s : 0.888171
5 H s : 0.888171 s : 0.888171
6 H s : 0.888171 s : 0.888171
7 H s : 0.888171 s : 0.888171
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4512 6.0000 -0.4512 3.8347 3.8347 0.0000
1 C 6.4512 6.0000 -0.4512 3.8347 3.8347 -0.0000
2 H 0.8496 1.0000 0.1504 0.9351 0.9351 -0.0000
3 H 0.8496 1.0000 0.1504 0.9351 0.9351 0.0000
4 H 0.8496 1.0000 0.1504 0.9351 0.9351 0.0000
5 H 0.8496 1.0000 0.1504 0.9351 0.9351 -0.0000
6 H 0.8496 1.0000 0.1504 0.9351 0.9351 -0.0000
7 H 0.8496 1.0000 0.1504 0.9351 0.9351 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9722 B( 0-C , 2-H ) : 0.9496 B( 0-C , 3-H ) : 0.9496
B( 0-C , 4-H ) : 0.9496 B( 1-C , 5-H ) : 0.9496 B( 1-C , 6-H ) : 0.9496
B( 1-C , 7-H ) : 0.9496
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.362 sec
Sum of individual times .... 1.315 sec ( 96.6%)
Fock matrix formation .... 1.309 sec ( 96.2%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.985680005863
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.743 sec (= 0.029 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 20.5 %
SCF iterations ... 1.386 sec (= 0.023 min) 79.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 14 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.0 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.000000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.392142 -1.011003 0.000000
H 3.392142 0.505501 -0.875554
H 3.392142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 5.669178401763755 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 6.410219515025398 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 6.410219515025398 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 6.410219515025398 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.000000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 5.669178 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 32.2937910002 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.446e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.9733337671 0.000000000000 0.00109751 0.00010205 0.0047411 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -78.97335146 -0.0000176882 0.001189 0.001189 0.003399 0.000313
*** Restarting incremental Fock matrix formation ***
2 -78.97340480 -0.0000533472 0.001026 0.000942 0.001038 0.000115
3 -78.97340986 -0.0000050556 0.000439 0.000599 0.000692 0.000064
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.97341040 Eh -2148.97575 eV
Components:
Nuclear Repulsion : 32.29379100 Eh 878.75873 eV
Electronic Energy : -111.26720140 Eh -3027.73448 eV
One Electron Energy: -168.76135342 Eh -4592.22989 eV
Two Electron Energy: 57.49415202 Eh 1564.49541 eV
Virial components:
Potential Energy : -157.71095941 Eh -4291.53338 eV
Kinetic Energy : 78.73754901 Eh 2142.55763 eV
Virial Ratio : 2.00299554
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4381e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.4191e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.1511e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.8574e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 5.1845e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.269811 -306.6671
1 2.0000 -11.269789 -306.6666
2 2.0000 -0.928381 -25.2625
3 2.0000 -0.916447 -24.9378
4 2.0000 -0.557459 -15.1692
5 2.0000 -0.557459 -15.1692
6 2.0000 -0.551618 -15.0103
7 2.0000 -0.551618 -15.0103
8 2.0000 -0.284346 -7.7375
9 0.0000 0.036868 1.0032
10 0.0000 0.255904 6.9635
11 0.0000 0.276194 7.5156
12 0.0000 0.326203 8.8764
13 0.0000 0.326203 8.8764
14 0.0000 0.331793 9.0286
15 0.0000 0.331793 9.0286
16 0.0000 0.684636 18.6299
17 0.0000 0.684636 18.6299
18 0.0000 0.804200 21.8834
19 0.0000 0.822887 22.3919
20 0.0000 0.822887 22.3919
21 0.0000 0.895574 24.3698
22 0.0000 1.114174 30.3182
23 0.0000 1.204464 32.7751
24 0.0000 1.204464 32.7751
25 0.0000 1.216846 33.1121
26 0.0000 1.216846 33.1121
27 0.0000 1.229493 33.4562
28 0.0000 1.230926 33.4952
29 0.0000 1.330214 36.1970
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.455057
1 C : -0.455057
2 H : 0.151686
3 H : 0.151686
4 H : 0.151686
5 H : 0.151686
6 H : 0.151686
7 H : 0.151686
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.403002 s : 3.403002
pz : 1.048290 p : 3.052055
px : 0.955475
py : 1.048290
1 C s : 3.403002 s : 3.403002
pz : 1.048290 p : 3.052055
px : 0.955475
py : 1.048290
2 H s : 0.848314 s : 0.848314
3 H s : 0.848314 s : 0.848314
4 H s : 0.848314 s : 0.848314
5 H s : 0.848314 s : 0.848314
6 H s : 0.848314 s : 0.848314
7 H s : 0.848314 s : 0.848314
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.338086
1 C : -0.338086
2 H : 0.112695
3 H : 0.112695
4 H : 0.112695
5 H : 0.112695
6 H : 0.112695
7 H : 0.112695
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.107742 s : 3.107742
pz : 1.134944 p : 3.230343
px : 0.960455
py : 1.134944
1 C s : 3.107742 s : 3.107742
pz : 1.134944 p : 3.230343
px : 0.960455
py : 1.134944
2 H s : 0.887305 s : 0.887305
3 H s : 0.887305 s : 0.887305
4 H s : 0.887305 s : 0.887305
5 H s : 0.887305 s : 0.887305
6 H s : 0.887305 s : 0.887305
7 H s : 0.887305 s : 0.887305
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4551 6.0000 -0.4551 3.8325 3.8325 0.0000
1 C 6.4551 6.0000 -0.4551 3.8325 3.8325 -0.0000
2 H 0.8483 1.0000 0.1517 0.9348 0.9348 -0.0000
3 H 0.8483 1.0000 0.1517 0.9348 0.9348 0.0000
4 H 0.8483 1.0000 0.1517 0.9348 0.9348 0.0000
5 H 0.8483 1.0000 0.1517 0.9348 0.9348 -0.0000
6 H 0.8483 1.0000 0.1517 0.9348 0.9348 -0.0000
7 H 0.8483 1.0000 0.1517 0.9348 0.9348 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9709 B( 0-C , 2-H ) : 0.9490 B( 0-C , 3-H ) : 0.9490
B( 0-C , 4-H ) : 0.9490 B( 1-C , 5-H ) : 0.9490 B( 1-C , 6-H ) : 0.9490
B( 1-C , 7-H ) : 0.9490
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.347 sec
Sum of individual times .... 1.312 sec ( 97.4%)
Fock matrix formation .... 1.296 sec ( 96.2%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.013 sec ( 1.0%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.973410401907
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.730 sec (= 0.029 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 20.6 %
SCF iterations ... 1.373 sec (= 0.023 min) 79.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 981 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.1 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.100000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.492142 -1.011003 0.000000
H 3.492142 0.505501 -0.875554
H 3.492142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 5.858151015155880 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 6.599192128417522 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 6.599192128417522 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 6.599192128417522 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.100000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 5.858151 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 31.9199073254 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.466e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.9618581260 0.000000000000 0.00101343 0.00009507 0.0042767 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -78.96187300 -0.0000148708 0.001079 0.001079 0.003141 0.000292
*** Restarting incremental Fock matrix formation ***
2 -78.96191722 -0.0000442235 0.000891 0.000837 0.000931 0.000103
3 -78.96192136 -0.0000041444 0.000400 0.000554 0.000631 0.000056
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.96192181 Eh -2148.66313 eV
Components:
Nuclear Repulsion : 31.91990733 Eh 868.58484 eV
Electronic Energy : -110.88182913 Eh -3017.24796 eV
One Electron Energy: -167.99072854 Eh -4571.26012 eV
Two Electron Energy: 57.10889940 Eh 1554.01216 eV
Virial components:
Potential Energy : -157.70881967 Eh -4291.47516 eV
Kinetic Energy : 78.74689786 Eh 2142.81203 eV
Virial Ratio : 2.00273057
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.4187e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.9491e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.4367e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.2993e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.8836e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.270692 -306.6911
1 2.0000 -11.270673 -306.6906
2 2.0000 -0.928387 -25.2627
3 2.0000 -0.918040 -24.9811
4 2.0000 -0.557909 -15.1815
5 2.0000 -0.557909 -15.1815
6 2.0000 -0.553091 -15.0504
7 2.0000 -0.553091 -15.0504
8 2.0000 -0.277023 -7.5382
9 0.0000 0.026006 0.7077
10 0.0000 0.256201 6.9716
11 0.0000 0.274334 7.4650
12 0.0000 0.325455 8.8561
13 0.0000 0.325455 8.8561
14 0.0000 0.331290 9.0149
15 0.0000 0.331290 9.0149
16 0.0000 0.688474 18.7343
17 0.0000 0.688474 18.7343
18 0.0000 0.787458 21.4278
19 0.0000 0.813273 22.1303
20 0.0000 0.813273 22.1303
21 0.0000 0.902597 24.5609
22 0.0000 1.118017 30.4228
23 0.0000 1.205357 32.7994
24 0.0000 1.205357 32.7994
25 0.0000 1.214287 33.0424
26 0.0000 1.214287 33.0424
27 0.0000 1.224331 33.3157
28 0.0000 1.230587 33.4860
29 0.0000 1.307574 35.5809
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.459007
1 C : -0.459007
2 H : 0.153002
3 H : 0.153002
4 H : 0.153002
5 H : 0.153002
6 H : 0.153002
7 H : 0.153002
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.405486 s : 3.405486
pz : 1.049577 p : 3.053521
px : 0.954368
py : 1.049577
1 C s : 3.405486 s : 3.405486
pz : 1.049577 p : 3.053521
px : 0.954368
py : 1.049577
2 H s : 0.846998 s : 0.846998
3 H s : 0.846998 s : 0.846998
4 H s : 0.846998 s : 0.846998
5 H s : 0.846998 s : 0.846998
6 H s : 0.846998 s : 0.846998
7 H s : 0.846998 s : 0.846998
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.340630
1 C : -0.340630
2 H : 0.113543
3 H : 0.113543
4 H : 0.113543
5 H : 0.113543
6 H : 0.113543
7 H : 0.113543
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.110638 s : 3.110638
pz : 1.135720 p : 3.229992
px : 0.958552
py : 1.135720
1 C s : 3.110638 s : 3.110638
pz : 1.135720 p : 3.229992
px : 0.958552
py : 1.135720
2 H s : 0.886457 s : 0.886457
3 H s : 0.886457 s : 0.886457
4 H s : 0.886457 s : 0.886457
5 H s : 0.886457 s : 0.886457
6 H s : 0.886457 s : 0.886457
7 H s : 0.886457 s : 0.886457
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4590 6.0000 -0.4590 3.8302 3.8302 -0.0000
1 C 6.4590 6.0000 -0.4590 3.8302 3.8302 0.0000
2 H 0.8470 1.0000 0.1530 0.9344 0.9344 -0.0000
3 H 0.8470 1.0000 0.1530 0.9344 0.9344 -0.0000
4 H 0.8470 1.0000 0.1530 0.9344 0.9344 -0.0000
5 H 0.8470 1.0000 0.1530 0.9344 0.9344 -0.0000
6 H 0.8470 1.0000 0.1530 0.9344 0.9344 0.0000
7 H 0.8470 1.0000 0.1530 0.9344 0.9344 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9697 B( 0-C , 2-H ) : 0.9485 B( 0-C , 3-H ) : 0.9485
B( 0-C , 4-H ) : 0.9485 B( 1-C , 5-H ) : 0.9485 B( 1-C , 6-H ) : 0.9485
B( 1-C , 7-H ) : 0.9485
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.324 sec
Sum of individual times .... 1.277 sec ( 96.5%)
Fock matrix formation .... 1.272 sec ( 96.0%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.961921806542
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.714 sec (= 0.029 min)
GTO integral calculation ... 0.363 sec (= 0.006 min) 21.2 %
SCF iterations ... 1.351 sec (= 0.023 min) 78.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 963 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.2 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.200000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.592142 -1.011003 0.000000
H 3.592142 0.505501 -0.875554
H 3.592142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 6.047123628548006 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 6.788164741809648 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 6.788164741809648 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 6.788164741809648 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.200000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 6.047124 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 31.5669857621 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.481e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.9510967407 0.000000000000 0.00092028 0.00008685 0.0037895 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -78.95110892 -0.0000121807 0.000958 0.000958 0.002853 0.000266
*** Restarting incremental Fock matrix formation ***
2 -78.95114460 -0.0000356783 0.000754 0.000723 0.000816 0.000091
3 -78.95114790 -0.0000033023 0.000357 0.000498 0.000561 0.000048
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.95114825 Eh -2148.36996 eV
Components:
Nuclear Repulsion : 31.56698576 Eh 858.98135 eV
Electronic Energy : -110.51813401 Eh -3007.35132 eV
One Electron Energy: -167.26453257 Eh -4551.49932 eV
Two Electron Energy: 56.74639855 Eh 1544.14801 eV
Virial components:
Potential Energy : -157.70839900 Eh -4291.46371 eV
Kinetic Energy : 78.75725075 Eh 2143.09375 eV
Virial Ratio : 2.00246196
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.5017e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.3057e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.6767e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 4.5789e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 4.3661e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.271329 -306.7085
1 2.0000 -11.271313 -306.7080
2 2.0000 -0.928442 -25.2642
3 2.0000 -0.919418 -25.0186
4 2.0000 -0.558335 -15.1931
5 2.0000 -0.558335 -15.1931
6 2.0000 -0.554352 -15.0847
7 2.0000 -0.554352 -15.0847
8 2.0000 -0.270285 -7.3548
9 0.0000 0.015932 0.4335
10 0.0000 0.256460 6.9786
11 0.0000 0.272663 7.4195
12 0.0000 0.324785 8.8379
13 0.0000 0.324785 8.8379
14 0.0000 0.330774 9.0008
15 0.0000 0.330774 9.0008
16 0.0000 0.692577 18.8460
17 0.0000 0.692577 18.8460
18 0.0000 0.773584 21.0503
19 0.0000 0.804178 21.8828
20 0.0000 0.804178 21.8828
21 0.0000 0.907719 24.7003
22 0.0000 1.121542 30.5187
23 0.0000 1.206058 32.8185
24 0.0000 1.206058 32.8185
25 0.0000 1.212106 32.9831
26 0.0000 1.212106 32.9831
27 0.0000 1.217940 33.1418
28 0.0000 1.230607 33.4865
29 0.0000 1.287602 35.0374
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.462895
1 C : -0.462895
2 H : 0.154298
3 H : 0.154298
4 H : 0.154298
5 H : 0.154298
6 H : 0.154298
7 H : 0.154298
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.407777 s : 3.407777
pz : 1.050902 p : 3.055118
px : 0.953314
py : 1.050902
1 C s : 3.407777 s : 3.407777
pz : 1.050902 p : 3.055118
px : 0.953314
py : 1.050902
2 H s : 0.845702 s : 0.845702
3 H s : 0.845702 s : 0.845702
4 H s : 0.845702 s : 0.845702
5 H s : 0.845702 s : 0.845702
6 H s : 0.845702 s : 0.845702
7 H s : 0.845702 s : 0.845702
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.343030
1 C : -0.343030
2 H : 0.114343
3 H : 0.114343
4 H : 0.114343
5 H : 0.114343
6 H : 0.114343
7 H : 0.114343
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.113254 s : 3.113254
pz : 1.136477 p : 3.229777
px : 0.956823
py : 1.136477
1 C s : 3.113254 s : 3.113254
pz : 1.136477 p : 3.229777
px : 0.956823
py : 1.136477
2 H s : 0.885657 s : 0.885657
3 H s : 0.885657 s : 0.885657
4 H s : 0.885657 s : 0.885657
5 H s : 0.885657 s : 0.885657
6 H s : 0.885657 s : 0.885657
7 H s : 0.885657 s : 0.885657
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4629 6.0000 -0.4629 3.8280 3.8280 0.0000
1 C 6.4629 6.0000 -0.4629 3.8280 3.8280 -0.0000
2 H 0.8457 1.0000 0.1543 0.9341 0.9341 0.0000
3 H 0.8457 1.0000 0.1543 0.9341 0.9341 0.0000
4 H 0.8457 1.0000 0.1543 0.9341 0.9341 0.0000
5 H 0.8457 1.0000 0.1543 0.9341 0.9341 0.0000
6 H 0.8457 1.0000 0.1543 0.9341 0.9341 -0.0000
7 H 0.8457 1.0000 0.1543 0.9341 0.9341 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9685 B( 0-C , 2-H ) : 0.9479 B( 0-C , 3-H ) : 0.9479
B( 0-C , 4-H ) : 0.9479 B( 1-C , 5-H ) : 0.9479 B( 1-C , 6-H ) : 0.9479
B( 1-C , 7-H ) : 0.9479
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.331 sec
Sum of individual times .... 1.291 sec ( 97.0%)
Fock matrix formation .... 1.285 sec ( 96.5%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.951148252159
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.726 sec (= 0.029 min)
GTO integral calculation ... 0.368 sec (= 0.006 min) 21.3 %
SCF iterations ... 1.358 sec (= 0.023 min) 78.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 977 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.3 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.300000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.692142 -1.011003 0.000000
H 3.692142 0.505501 -0.875554
H 3.692142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 6.236096241940130 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 6.977137355201773 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 6.977137355201773 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 6.977137355201773 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.300000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 6.236096 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 31.2333094077 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.492e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -78.9409870365 0.000000000000 0.00081649 0.00007743 0.0032784 0.7000
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1 -78.94099667 -0.0000096349 0.000826 0.000826 0.002530 0.000237
*** Restarting incremental Fock matrix formation ***
2 -78.94102444 -0.0000277706 0.000616 0.000600 0.000689 0.000079
3 -78.94102697 -0.0000025322 0.000311 0.000433 0.000480 0.000041
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.94102724 Eh -2148.09456 eV
Components:
Nuclear Repulsion : 31.23330941 Eh 849.90156 eV
Electronic Energy : -110.17433665 Eh -2997.99612 eV
One Electron Energy: -166.57949890 Eh -4532.85861 eV
Two Electron Energy: 56.40516226 Eh 1534.86250 eV
Virial components:
Potential Energy : -157.70947560 Eh -4291.49301 eV
Kinetic Energy : 78.76844836 Eh 2143.39845 eV
Virial Ratio : 2.00219096
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.6679e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.8494e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.9624e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 3.7437e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.6554e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.271725 -306.7192
1 2.0000 -11.271710 -306.7188
2 2.0000 -0.928507 -25.2660
3 2.0000 -0.920589 -25.0505
4 2.0000 -0.558708 -15.2032
5 2.0000 -0.558708 -15.2032
6 2.0000 -0.555411 -15.1135
7 2.0000 -0.555411 -15.1135
8 2.0000 -0.264054 -7.1853
9 0.0000 0.006580 0.1791
10 0.0000 0.256695 6.9850
11 0.0000 0.271171 7.3789
12 0.0000 0.324212 8.8223
13 0.0000 0.324212 8.8223
14 0.0000 0.330255 8.9867
15 0.0000 0.330255 8.9867
16 0.0000 0.696810 18.9612
17 0.0000 0.696810 18.9612
18 0.0000 0.762632 20.7523
19 0.0000 0.795697 21.6520
20 0.0000 0.795697 21.6520
21 0.0000 0.910774 24.7834
22 0.0000 1.124688 30.6043
23 0.0000 1.206591 32.8330
24 0.0000 1.206591 32.8330
25 0.0000 1.209795 32.9202
26 0.0000 1.210303 32.9340
27 0.0000 1.210303 32.9340
28 0.0000 1.230881 33.4940
29 0.0000 1.271456 34.5981
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.466557
1 C : -0.466557
2 H : 0.155519
3 H : 0.155519
4 H : 0.155519
5 H : 0.155519
6 H : 0.155519
7 H : 0.155519
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.409848 s : 3.409848
pz : 1.052195 p : 3.056709
px : 0.952318
py : 1.052195
1 C s : 3.409848 s : 3.409848
pz : 1.052195 p : 3.056709
px : 0.952318
py : 1.052195
2 H s : 0.844481 s : 0.844481
3 H s : 0.844481 s : 0.844481
4 H s : 0.844481 s : 0.844481
5 H s : 0.844481 s : 0.844481
6 H s : 0.844481 s : 0.844481
7 H s : 0.844481 s : 0.844481
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.345208
1 C : -0.345208
2 H : 0.115069
3 H : 0.115069
4 H : 0.115069
5 H : 0.115069
6 H : 0.115069
7 H : 0.115069
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.115617 s : 3.115617
pz : 1.137181 p : 3.229592
px : 0.955230
py : 1.137181
1 C s : 3.115617 s : 3.115617
pz : 1.137181 p : 3.229592
px : 0.955230
py : 1.137181
2 H s : 0.884931 s : 0.884931
3 H s : 0.884931 s : 0.884931
4 H s : 0.884931 s : 0.884931
5 H s : 0.884931 s : 0.884931
6 H s : 0.884931 s : 0.884931
7 H s : 0.884931 s : 0.884931
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4666 6.0000 -0.4666 3.8258 3.8258 0.0000
1 C 6.4666 6.0000 -0.4666 3.8258 3.8258 -0.0000
2 H 0.8445 1.0000 0.1555 0.9338 0.9338 -0.0000
3 H 0.8445 1.0000 0.1555 0.9338 0.9338 0.0000
4 H 0.8445 1.0000 0.1555 0.9338 0.9338 0.0000
5 H 0.8445 1.0000 0.1555 0.9338 0.9338 -0.0000
6 H 0.8445 1.0000 0.1555 0.9338 0.9338 0.0000
7 H 0.8445 1.0000 0.1555 0.9338 0.9338 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9673 B( 0-C , 2-H ) : 0.9473 B( 0-C , 3-H ) : 0.9473
B( 0-C , 4-H ) : 0.9473 B( 1-C , 5-H ) : 0.9473 B( 1-C , 6-H ) : 0.9473
B( 1-C , 7-H ) : 0.9473
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.293 sec
Sum of individual times .... 1.250 sec ( 96.6%)
Fock matrix formation .... 1.244 sec ( 96.2%)
Diagonalization .... 0.002 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.941027240948
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.680 sec (= 0.028 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 21.3 %
SCF iterations ... 1.323 sec (= 0.022 min) 78.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 931 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.4 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.400000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.792142 -1.011003 0.000000
H 3.792142 0.505501 -0.875554
H 3.792142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 6.425068855332255 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 7.166109968593897 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 7.166109968593897 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 7.166109968593897 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.400000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 6.425069 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 30.9173448303 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.500e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.93147417 -78.9314741688 0.002992 0.002992 0.002398 0.000224
*** Restarting incremental Fock matrix formation ***
1 -78.93149973 -0.0000255637 0.000898 0.000887 0.000966 0.000097
2 -78.93150390 -0.0000041676 0.000335 0.000476 0.000526 0.000045
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.93150430 Eh -2147.83543 eV
Components:
Nuclear Repulsion : 30.91734483 Eh 841.30372 eV
Electronic Energy : -109.84884913 Eh -2989.13915 eV
One Electron Energy: -165.93276892 Eh -4515.26019 eV
Two Electron Energy: 56.08391979 Eh 1526.12104 eV
Virial components:
Potential Energy : -157.71196280 Eh -4291.56069 eV
Kinetic Energy : 78.78045851 Eh 2143.72526 eV
Virial Ratio : 2.00191730
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.9849e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.1545e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.2897e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.4866e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.9599e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.271904 -306.7241
1 2.0000 -11.271890 -306.7237
2 2.0000 -0.928557 -25.2673
3 2.0000 -0.921570 -25.0772
4 2.0000 -0.559014 -15.2115
5 2.0000 -0.559014 -15.2115
6 2.0000 -0.556281 -15.1372
7 2.0000 -0.556281 -15.1372
8 2.0000 -0.258268 -7.0278
9 0.0000 -0.002111 -0.0574
10 0.0000 0.256919 6.9911
11 0.0000 0.269847 7.3429
12 0.0000 0.323745 8.8095
13 0.0000 0.323745 8.8095
14 0.0000 0.329742 8.9727
15 0.0000 0.329742 8.9727
16 0.0000 0.701052 19.0766
17 0.0000 0.701052 19.0766
18 0.0000 0.754512 20.5313
19 0.0000 0.787887 21.4395
20 0.0000 0.787887 21.4395
21 0.0000 0.911654 24.8074
22 0.0000 1.127440 30.6792
23 0.0000 1.199849 32.6496
24 0.0000 1.206978 32.8436
25 0.0000 1.206978 32.8436
26 0.0000 1.208859 32.8947
27 0.0000 1.208859 32.8947
28 0.0000 1.231322 33.5060
29 0.0000 1.259688 34.2779
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.469880
1 C : -0.469880
2 H : 0.156627
3 H : 0.156627
4 H : 0.156627
5 H : 0.156627
6 H : 0.156627
7 H : 0.156627
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.411700 s : 3.411700
pz : 1.053404 p : 3.058180
px : 0.951372
py : 1.053404
1 C s : 3.411700 s : 3.411700
pz : 1.053404 p : 3.058180
px : 0.951372
py : 1.053404
2 H s : 0.843373 s : 0.843373
3 H s : 0.843373 s : 0.843373
4 H s : 0.843373 s : 0.843373
5 H s : 0.843373 s : 0.843373
6 H s : 0.843373 s : 0.843373
7 H s : 0.843373 s : 0.843373
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.347116
1 C : -0.347116
2 H : 0.115705
3 H : 0.115705
4 H : 0.115705
5 H : 0.115705
6 H : 0.115705
7 H : 0.115705
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.117756 s : 3.117756
pz : 1.137811 p : 3.229360
px : 0.953738
py : 1.137811
1 C s : 3.117756 s : 3.117756
pz : 1.137811 p : 3.229360
px : 0.953738
py : 1.137811
2 H s : 0.884295 s : 0.884295
3 H s : 0.884295 s : 0.884295
4 H s : 0.884295 s : 0.884295
5 H s : 0.884295 s : 0.884295
6 H s : 0.884295 s : 0.884295
7 H s : 0.884295 s : 0.884295
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4699 6.0000 -0.4699 3.8236 3.8236 0.0000
1 C 6.4699 6.0000 -0.4699 3.8236 3.8236 -0.0000
2 H 0.8434 1.0000 0.1566 0.9334 0.9334 0.0000
3 H 0.8434 1.0000 0.1566 0.9334 0.9334 0.0000
4 H 0.8434 1.0000 0.1566 0.9334 0.9334 0.0000
5 H 0.8434 1.0000 0.1566 0.9334 0.9334 0.0000
6 H 0.8434 1.0000 0.1566 0.9334 0.9334 -0.0000
7 H 0.8434 1.0000 0.1566 0.9334 0.9334 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9662 B( 0-C , 2-H ) : 0.9468 B( 0-C , 3-H ) : 0.9468
B( 0-C , 4-H ) : 0.9468 B( 1-C , 5-H ) : 0.9468 B( 1-C , 6-H ) : 0.9468
B( 1-C , 7-H ) : 0.9468
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.041 sec
Sum of individual times .... 0.995 sec ( 95.6%)
Fock matrix formation .... 0.990 sec ( 95.2%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.931504298552
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.426 sec (= 0.024 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 25.2 %
SCF iterations ... 1.066 sec (= 0.018 min) 74.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 671 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.5 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.500000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.892142 -1.011003 0.000000
H 3.892142 0.505501 -0.875554
H 3.892142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 6.614041468724380 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 7.355082581986023 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 7.355082581986023 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 7.355082581986023 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.500000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 6.614041 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 30.6177180010 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.504e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.92251411 -78.9225141067 0.002398 0.002398 0.002093 0.000191
*** Restarting incremental Fock matrix formation ***
1 -78.92253266 -0.0000185516 0.000676 0.000675 0.000752 0.000079
2 -78.92253559 -0.0000029339 0.000262 0.000375 0.000402 0.000037
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.92253587 Eh -2147.59138 eV
Components:
Nuclear Repulsion : 30.61771800 Eh 833.15046 eV
Electronic Energy : -109.54025387 Eh -2980.74185 eV
One Electron Energy: -165.32135053 Eh -4498.62265 eV
Two Electron Energy: 55.78109666 Eh 1517.88081 eV
Virial components:
Potential Energy : -157.71552362 Eh -4291.65758 eV
Kinetic Energy : 78.79298775 Eh 2144.06620 eV
Virial Ratio : 2.00164416
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.7643e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.6237e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.6668e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.3046e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.7821e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.271844 -306.7225
1 2.0000 -11.271830 -306.7221
2 2.0000 -0.928561 -25.2674
3 2.0000 -0.922365 -25.0988
4 2.0000 -0.559234 -15.2175
5 2.0000 -0.559234 -15.2175
6 2.0000 -0.556966 -15.1558
7 2.0000 -0.556966 -15.1558
8 2.0000 -0.252853 -6.8805
9 0.0000 -0.010166 -0.2766
10 0.0000 0.257144 6.9973
11 0.0000 0.268683 7.3112
12 0.0000 0.323391 8.7999
13 0.0000 0.323391 8.7999
14 0.0000 0.329250 8.9593
15 0.0000 0.329250 8.9593
16 0.0000 0.705210 19.1897
17 0.0000 0.705210 19.1897
18 0.0000 0.749063 20.3830
19 0.0000 0.780790 21.2464
20 0.0000 0.780790 21.2464
21 0.0000 0.910370 24.7724
22 0.0000 1.129819 30.7439
23 0.0000 1.188973 32.3536
24 0.0000 1.207263 32.8513
25 0.0000 1.207263 32.8513
26 0.0000 1.207756 32.8647
27 0.0000 1.207756 32.8647
28 0.0000 1.231871 33.5209
29 0.0000 1.251792 34.0630
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.472732
1 C : -0.472732
2 H : 0.157577
3 H : 0.157577
4 H : 0.157577
5 H : 0.157577
6 H : 0.157577
7 H : 0.157577
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.413339 s : 3.413339
pz : 1.054470 p : 3.059392
px : 0.950453
py : 1.054470
1 C s : 3.413339 s : 3.413339
pz : 1.054470 p : 3.059392
px : 0.950453
py : 1.054470
2 H s : 0.842423 s : 0.842423
3 H s : 0.842423 s : 0.842423
4 H s : 0.842423 s : 0.842423
5 H s : 0.842423 s : 0.842423
6 H s : 0.842423 s : 0.842423
7 H s : 0.842423 s : 0.842423
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.348680
1 C : -0.348680
2 H : 0.116227
3 H : 0.116227
4 H : 0.116227
5 H : 0.116227
6 H : 0.116227
7 H : 0.116227
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.119688 s : 3.119688
pz : 1.138335 p : 3.228992
px : 0.952321
py : 1.138335
1 C s : 3.119688 s : 3.119688
pz : 1.138335 p : 3.228992
px : 0.952321
py : 1.138335
2 H s : 0.883773 s : 0.883773
3 H s : 0.883773 s : 0.883773
4 H s : 0.883773 s : 0.883773
5 H s : 0.883773 s : 0.883773
6 H s : 0.883773 s : 0.883773
7 H s : 0.883773 s : 0.883773
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4727 6.0000 -0.4727 3.8217 3.8217 0.0000
1 C 6.4727 6.0000 -0.4727 3.8217 3.8217 0.0000
2 H 0.8424 1.0000 0.1576 0.9332 0.9332 -0.0000
3 H 0.8424 1.0000 0.1576 0.9332 0.9332 -0.0000
4 H 0.8424 1.0000 0.1576 0.9332 0.9332 0.0000
5 H 0.8424 1.0000 0.1576 0.9332 0.9332 0.0000
6 H 0.8424 1.0000 0.1576 0.9332 0.9332 -0.0000
7 H 0.8424 1.0000 0.1576 0.9332 0.9332 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9652 B( 0-C , 2-H ) : 0.9463 B( 0-C , 3-H ) : 0.9463
B( 0-C , 4-H ) : 0.9463 B( 1-C , 5-H ) : 0.9463 B( 1-C , 6-H ) : 0.9463
B( 1-C , 7-H ) : 0.9463
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.023 sec
Sum of individual times .... 0.980 sec ( 95.8%)
Fock matrix formation .... 0.975 sec ( 95.3%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.922535868651
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.405 sec (= 0.023 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 25.4 %
SCF iterations ... 1.048 sec (= 0.017 min) 74.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 660 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.6 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.600000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 3.992142 -1.011003 0.000000
H 3.992142 0.505501 -0.875554
H 3.992142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 6.803014082116506 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 7.544055195378148 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 7.544055195378148 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 7.544055195378148 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.600000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 6.803014 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 30.3331939568 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.503e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.91407499 -78.9140749870 0.001802 0.001802 0.001730 0.000161
*** Restarting incremental Fock matrix formation ***
1 -78.91408809 -0.0000131018 0.000551 0.000609 0.000525 0.000064
2 -78.91409013 -0.0000020386 0.000190 0.000274 0.000313 0.000030
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.91409032 Eh -2147.36157 eV
Components:
Nuclear Repulsion : 30.33319396 Eh 825.40817 eV
Electronic Energy : -109.24728428 Eh -2972.76974 eV
One Electron Energy: -164.74280768 Eh -4482.87970 eV
Two Electron Energy: 55.49552340 Eh 1510.10996 eV
Virial components:
Potential Energy : -157.72009961 Eh -4291.78210 eV
Kinetic Energy : 78.80600928 Eh 2144.42053 eV
Virial Ratio : 2.00137148
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9375e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.6718e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.5374e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.1380e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.6015e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.271573 -306.7151
1 2.0000 -11.271560 -306.7147
2 2.0000 -0.928514 -25.2662
3 2.0000 -0.922991 -25.1159
4 2.0000 -0.559369 -15.2212
5 2.0000 -0.559369 -15.2212
6 2.0000 -0.557485 -15.1699
7 2.0000 -0.557485 -15.1699
8 2.0000 -0.247770 -6.7422
9 0.0000 -0.017626 -0.4796
10 0.0000 0.257378 7.0036
11 0.0000 0.267667 7.2836
12 0.0000 0.323145 8.7932
13 0.0000 0.323145 8.7932
14 0.0000 0.328783 8.9467
15 0.0000 0.328783 8.9467
16 0.0000 0.709200 19.2983
17 0.0000 0.709200 19.2983
18 0.0000 0.746030 20.3005
19 0.0000 0.774413 21.0729
20 0.0000 0.774413 21.0729
21 0.0000 0.907036 24.6817
22 0.0000 1.131851 30.7992
23 0.0000 1.178429 32.0667
24 0.0000 1.206960 32.8430
25 0.0000 1.206960 32.8430
26 0.0000 1.207470 32.8569
27 0.0000 1.207470 32.8569
28 0.0000 1.232472 33.5373
29 0.0000 1.246643 33.9229
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.475073
1 C : -0.475073
2 H : 0.158358
3 H : 0.158358
4 H : 0.158358
5 H : 0.158358
6 H : 0.158358
7 H : 0.158358
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.414797 s : 3.414797
pz : 1.055371 p : 3.060276
px : 0.949534
py : 1.055371
1 C s : 3.414797 s : 3.414797
pz : 1.055371 p : 3.060276
px : 0.949534
py : 1.055371
2 H s : 0.841642 s : 0.841642
3 H s : 0.841642 s : 0.841642
4 H s : 0.841642 s : 0.841642
5 H s : 0.841642 s : 0.841642
6 H s : 0.841642 s : 0.841642
7 H s : 0.841642 s : 0.841642
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.349894
1 C : -0.349894
2 H : 0.116631
3 H : 0.116631
4 H : 0.116631
5 H : 0.116631
6 H : 0.116631
7 H : 0.116631
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.121441 s : 3.121441
pz : 1.138748 p : 3.228453
px : 0.950957
py : 1.138748
1 C s : 3.121441 s : 3.121441
pz : 1.138748 p : 3.228453
px : 0.950957
py : 1.138748
2 H s : 0.883369 s : 0.883369
3 H s : 0.883369 s : 0.883369
4 H s : 0.883369 s : 0.883369
5 H s : 0.883369 s : 0.883369
6 H s : 0.883369 s : 0.883369
7 H s : 0.883369 s : 0.883369
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4751 6.0000 -0.4751 3.8199 3.8199 -0.0000
1 C 6.4751 6.0000 -0.4751 3.8199 3.8199 -0.0000
2 H 0.8416 1.0000 0.1584 0.9329 0.9329 -0.0000
3 H 0.8416 1.0000 0.1584 0.9329 0.9329 0.0000
4 H 0.8416 1.0000 0.1584 0.9329 0.9329 -0.0000
5 H 0.8416 1.0000 0.1584 0.9329 0.9329 -0.0000
6 H 0.8416 1.0000 0.1584 0.9329 0.9329 -0.0000
7 H 0.8416 1.0000 0.1584 0.9329 0.9329 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9642 B( 0-C , 2-H ) : 0.9459 B( 0-C , 3-H ) : 0.9459
B( 0-C , 4-H ) : 0.9459 B( 1-C , 5-H ) : 0.9459 B( 1-C , 6-H ) : 0.9459
B( 1-C , 7-H ) : 0.9459
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.039 sec
Sum of individual times .... 0.998 sec ( 96.0%)
Fock matrix formation .... 0.993 sec ( 95.5%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.914090321174
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.422 sec (= 0.024 min)
GTO integral calculation ... 0.358 sec (= 0.006 min) 25.1 %
SCF iterations ... 1.064 sec (= 0.018 min) 74.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 997 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.7 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.700000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.092142 -1.011003 0.000000
H 4.092142 0.505501 -0.875554
H 4.092142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 6.991986695508632 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 7.733027808770274 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 7.733027808770274 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 7.733027808770274 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.700000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 6.991987 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 30.0626595280 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.502e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.90613624 -78.9061362371 0.001230 0.001230 0.001327 0.000136
*** Restarting incremental Fock matrix formation ***
1 -78.90614555 -0.0000093116 0.000514 0.000572 0.000356 0.000053
2 -78.90614703 -0.0000014774 0.000121 0.000228 0.000230 0.000028
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.90614718 Eh -2147.14542 eV
Components:
Nuclear Repulsion : 30.06265953 Eh 818.04655 eV
Electronic Energy : -108.96880670 Eh -2965.19198 eV
One Electron Energy: -164.19472629 Eh -4467.96565 eV
Two Electron Energy: 55.22591959 Eh 1502.77367 eV
Virial components:
Potential Energy : -157.72552308 Eh -4291.92968 eV
Kinetic Energy : 78.81937590 Eh 2144.78426 eV
Virial Ratio : 2.00110089
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4905e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.9195e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.6587e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.0236e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.3162e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.271117 -306.7027
1 2.0000 -11.271104 -306.7023
2 2.0000 -0.928413 -25.2634
3 2.0000 -0.923468 -25.1288
4 2.0000 -0.559422 -15.2226
5 2.0000 -0.559422 -15.2226
6 2.0000 -0.557857 -15.1801
7 2.0000 -0.557857 -15.1801
8 2.0000 -0.242986 -6.6120
9 0.0000 -0.024523 -0.6673
10 0.0000 0.257624 7.0103
11 0.0000 0.266784 7.2596
12 0.0000 0.323000 8.7893
13 0.0000 0.323000 8.7893
14 0.0000 0.328348 8.9348
15 0.0000 0.328348 8.9348
16 0.0000 0.712956 19.4005
17 0.0000 0.712956 19.4005
18 0.0000 0.745111 20.2755
19 0.0000 0.768749 20.9187
20 0.0000 0.768749 20.9187
21 0.0000 0.901908 24.5422
22 0.0000 1.133568 30.8460
23 0.0000 1.169136 31.8138
24 0.0000 1.206429 32.8286
25 0.0000 1.206429 32.8286
26 0.0000 1.207625 32.8612
27 0.0000 1.207625 32.8612
28 0.0000 1.233082 33.5539
29 0.0000 1.243255 33.8307
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.476885
1 C : -0.476885
2 H : 0.158962
3 H : 0.158962
4 H : 0.158962
5 H : 0.158962
6 H : 0.158962
7 H : 0.158962
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.416109 s : 3.416109
pz : 1.056092 p : 3.060776
px : 0.948591
py : 1.056092
1 C s : 3.416109 s : 3.416109
pz : 1.056092 p : 3.060776
px : 0.948591
py : 1.056092
2 H s : 0.841038 s : 0.841038
3 H s : 0.841038 s : 0.841038
4 H s : 0.841038 s : 0.841038
5 H s : 0.841038 s : 0.841038
6 H s : 0.841038 s : 0.841038
7 H s : 0.841038 s : 0.841038
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.350758
1 C : -0.350758
2 H : 0.116919
3 H : 0.116919
4 H : 0.116919
5 H : 0.116919
6 H : 0.116919
7 H : 0.116919
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.123038 s : 3.123038
pz : 1.139045 p : 3.227721
px : 0.949630
py : 1.139045
1 C s : 3.123038 s : 3.123038
pz : 1.139045 p : 3.227721
px : 0.949630
py : 1.139045
2 H s : 0.883081 s : 0.883081
3 H s : 0.883081 s : 0.883081
4 H s : 0.883081 s : 0.883081
5 H s : 0.883081 s : 0.883081
6 H s : 0.883081 s : 0.883081
7 H s : 0.883081 s : 0.883081
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4769 6.0000 -0.4769 3.8182 3.8182 -0.0000
1 C 6.4769 6.0000 -0.4769 3.8182 3.8182 -0.0000
2 H 0.8410 1.0000 0.1590 0.9327 0.9327 -0.0000
3 H 0.8410 1.0000 0.1590 0.9327 0.9327 -0.0000
4 H 0.8410 1.0000 0.1590 0.9327 0.9327 -0.0000
5 H 0.8410 1.0000 0.1590 0.9327 0.9327 -0.0000
6 H 0.8410 1.0000 0.1590 0.9327 0.9327 -0.0000
7 H 0.8410 1.0000 0.1590 0.9327 0.9327 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9632 B( 0-C , 2-H ) : 0.9455 B( 0-C , 3-H ) : 0.9455
B( 0-C , 4-H ) : 0.9455 B( 1-C , 5-H ) : 0.9455 B( 1-C , 6-H ) : 0.9455
B( 1-C , 7-H ) : 0.9455
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.034 sec
Sum of individual times .... 0.989 sec ( 95.6%)
Fock matrix formation .... 0.984 sec ( 95.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.003 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.906147175166
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.417 sec (= 0.024 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 25.2 %
SCF iterations ... 1.060 sec (= 0.018 min) 74.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 669 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.8 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.800000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.192142 -1.011003 0.000000
H 4.192142 0.505501 -0.875554
H 4.192142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 7.180959308900756 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 7.922000422162398 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 7.922000422162398 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 7.922000422162398 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.800000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 7.180959 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 29.8051085988 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.501e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.89868646 -78.8986864557 0.001062 0.001062 0.001041 0.000119
*** Restarting incremental Fock matrix formation ***
1 -78.89869347 -0.0000070141 0.000475 0.000532 0.000329 0.000049
2 -78.89869467 -0.0000012019 0.000115 0.000277 0.000193 0.000031
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.89869481 Eh -2146.94263 eV
Components:
Nuclear Repulsion : 29.80510860 Eh 811.03824 eV
Electronic Energy : -108.70380341 Eh -2957.98087 eV
One Electron Energy: -163.67482060 Eh -4453.81830 eV
Two Electron Energy: 54.97101720 Eh 1495.83742 eV
Virial components:
Potential Energy : -157.73160295 Eh -4292.09512 eV
Kinetic Energy : 78.83290815 Eh 2145.15249 eV
Virial Ratio : 2.00083451
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3452e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.8971e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.5746e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.8412e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.6728e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.270508 -306.6861
1 2.0000 -11.270495 -306.6858
2 2.0000 -0.928264 -25.2593
3 2.0000 -0.923817 -25.1383
4 2.0000 -0.559402 -15.2221
5 2.0000 -0.559402 -15.2221
6 2.0000 -0.558102 -15.1867
7 2.0000 -0.558102 -15.1867
8 2.0000 -0.238478 -6.4893
9 0.0000 -0.030886 -0.8405
10 0.0000 0.257882 7.0173
11 0.0000 0.266020 7.2388
12 0.0000 0.322941 8.7877
13 0.0000 0.322941 8.7877
14 0.0000 0.327946 8.9239
15 0.0000 0.327946 8.9239
16 0.0000 0.716434 19.4952
17 0.0000 0.716434 19.4952
18 0.0000 0.745974 20.2990
19 0.0000 0.763770 20.7832
20 0.0000 0.763770 20.7832
21 0.0000 0.895353 24.3638
22 0.0000 1.135004 30.8850
23 0.0000 1.161490 31.6057
24 0.0000 1.206122 32.8202
25 0.0000 1.206122 32.8202
26 0.0000 1.207746 32.8645
27 0.0000 1.207746 32.8645
28 0.0000 1.233673 33.5699
29 0.0000 1.240986 33.7689
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.478177
1 C : -0.478177
2 H : 0.159392
3 H : 0.159392
4 H : 0.159392
5 H : 0.159392
6 H : 0.159392
7 H : 0.159392
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.417306 s : 3.417306
pz : 1.056633 p : 3.060871
px : 0.947605
py : 1.056633
1 C s : 3.417306 s : 3.417306
pz : 1.056633 p : 3.060871
px : 0.947605
py : 1.056633
2 H s : 0.840608 s : 0.840608
3 H s : 0.840608 s : 0.840608
4 H s : 0.840608 s : 0.840608
5 H s : 0.840608 s : 0.840608
6 H s : 0.840608 s : 0.840608
7 H s : 0.840608 s : 0.840608
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.351292
1 C : -0.351292
2 H : 0.117097
3 H : 0.117097
4 H : 0.117097
5 H : 0.117097
6 H : 0.117097
7 H : 0.117097
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.124497 s : 3.124497
pz : 1.139231 p : 3.226794
px : 0.948332
py : 1.139231
1 C s : 3.124497 s : 3.124497
pz : 1.139231 p : 3.226794
px : 0.948332
py : 1.139231
2 H s : 0.882903 s : 0.882903
3 H s : 0.882903 s : 0.882903
4 H s : 0.882903 s : 0.882903
5 H s : 0.882903 s : 0.882903
6 H s : 0.882903 s : 0.882903
7 H s : 0.882903 s : 0.882903
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4782 6.0000 -0.4782 3.8167 3.8167 0.0000
1 C 6.4782 6.0000 -0.4782 3.8167 3.8167 0.0000
2 H 0.8406 1.0000 0.1594 0.9325 0.9325 -0.0000
3 H 0.8406 1.0000 0.1594 0.9325 0.9325 0.0000
4 H 0.8406 1.0000 0.1594 0.9325 0.9325 -0.0000
5 H 0.8406 1.0000 0.1594 0.9325 0.9325 -0.0000
6 H 0.8406 1.0000 0.1594 0.9325 0.9325 0.0000
7 H 0.8406 1.0000 0.1594 0.9325 0.9325 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9622 B( 0-C , 2-H ) : 0.9452 B( 0-C , 3-H ) : 0.9452
B( 0-C , 4-H ) : 0.9452 B( 1-C , 5-H ) : 0.9452 B( 1-C , 6-H ) : 0.9452
B( 1-C , 7-H ) : 0.9452
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.087 sec
Sum of individual times .... 1.034 sec ( 95.1%)
Fock matrix formation .... 1.029 sec ( 94.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.898694806250
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.477 sec (= 0.025 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 24.7 %
SCF iterations ... 1.113 sec (= 0.019 min) 75.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 724 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 3.9 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 3.900000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.292142 -1.011003 0.000000
H 4.292142 0.505501 -0.875554
H 4.292142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 7.369931922292881 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 8.110973035554524 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 8.110973035554524 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 8.110973035554524 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 3.900000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 7.369932 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 29.5596294746 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.501e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.89172009 -78.8917200924 0.000969 0.000969 0.001117 0.000111
*** Restarting incremental Fock matrix formation ***
1 -78.89172597 -0.0000058774 0.000434 0.000490 0.000365 0.000053
2 -78.89172710 -0.0000011329 0.000110 0.000318 0.000222 0.000036
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.89172724 Eh -2146.75304 eV
Components:
Nuclear Repulsion : 29.55962947 Eh 804.35841 eV
Electronic Energy : -108.45135672 Eh -2951.11145 eV
One Electron Energy: -163.18092930 Eh -4440.37883 eV
Two Electron Energy: 54.72957258 Eh 1489.26738 eV
Virial components:
Potential Energy : -157.73812614 Eh -4292.27263 eV
Kinetic Energy : 78.84639889 Eh 2145.51959 eV
Virial Ratio : 2.00057489
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4219e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 6.3364e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.8590e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.4520e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.5991e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.269782 -306.6664
1 2.0000 -11.269769 -306.6660
2 2.0000 -0.928073 -25.2542
3 2.0000 -0.924059 -25.1449
4 2.0000 -0.559324 -15.2200
5 2.0000 -0.559324 -15.2200
6 2.0000 -0.558243 -15.1906
7 2.0000 -0.558243 -15.1906
8 2.0000 -0.234234 -6.3738
9 0.0000 -0.036743 -0.9998
10 0.0000 0.258149 7.0246
11 0.0000 0.265359 7.2208
12 0.0000 0.322955 8.7880
13 0.0000 0.322955 8.7880
14 0.0000 0.327579 8.9139
15 0.0000 0.327579 8.9139
16 0.0000 0.719603 19.5814
17 0.0000 0.719603 19.5814
18 0.0000 0.748271 20.3615
19 0.0000 0.759438 20.6654
20 0.0000 0.759438 20.6654
21 0.0000 0.887800 24.1583
22 0.0000 1.136190 30.9173
23 0.0000 1.155505 31.4429
24 0.0000 1.205994 32.8168
25 0.0000 1.205994 32.8168
26 0.0000 1.207846 32.8672
27 0.0000 1.207846 32.8672
28 0.0000 1.234222 33.5849
29 0.0000 1.239450 33.7271
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.478990
1 C : -0.478990
2 H : 0.159663
3 H : 0.159663
4 H : 0.159663
5 H : 0.159663
6 H : 0.159663
7 H : 0.159663
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.418416 s : 3.418416
pz : 1.057002 p : 3.060574
px : 0.946569
py : 1.057002
1 C s : 3.418416 s : 3.418416
pz : 1.057002 p : 3.060574
px : 0.946569
py : 1.057002
2 H s : 0.840337 s : 0.840337
3 H s : 0.840337 s : 0.840337
4 H s : 0.840337 s : 0.840337
5 H s : 0.840337 s : 0.840337
6 H s : 0.840337 s : 0.840337
7 H s : 0.840337 s : 0.840337
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.351528
1 C : -0.351528
2 H : 0.117176
3 H : 0.117176
4 H : 0.117176
5 H : 0.117176
6 H : 0.117176
7 H : 0.117176
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.125835 s : 3.125835
pz : 1.139315 p : 3.225693
px : 0.947062
py : 1.139315
1 C s : 3.125835 s : 3.125835
pz : 1.139315 p : 3.225693
px : 0.947062
py : 1.139315
2 H s : 0.882824 s : 0.882824
3 H s : 0.882824 s : 0.882824
4 H s : 0.882824 s : 0.882824
5 H s : 0.882824 s : 0.882824
6 H s : 0.882824 s : 0.882824
7 H s : 0.882824 s : 0.882824
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4790 6.0000 -0.4790 3.8153 3.8153 0.0000
1 C 6.4790 6.0000 -0.4790 3.8153 3.8153 0.0000
2 H 0.8403 1.0000 0.1597 0.9324 0.9324 0.0000
3 H 0.8403 1.0000 0.1597 0.9324 0.9324 -0.0000
4 H 0.8403 1.0000 0.1597 0.9324 0.9324 0.0000
5 H 0.8403 1.0000 0.1597 0.9324 0.9324 0.0000
6 H 0.8403 1.0000 0.1597 0.9324 0.9324 0.0000
7 H 0.8403 1.0000 0.1597 0.9324 0.9324 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9613 B( 0-C , 2-H ) : 0.9449 B( 0-C , 3-H ) : 0.9449
B( 0-C , 4-H ) : 0.9449 B( 1-C , 5-H ) : 0.9449 B( 1-C , 6-H ) : 0.9449
B( 1-C , 7-H ) : 0.9449
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.990 sec
Sum of individual times .... 0.954 sec ( 96.4%)
Fock matrix formation .... 0.950 sec ( 96.0%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.891727244886
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.380 sec (= 0.023 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 26.4 %
SCF iterations ... 1.015 sec (= 0.017 min) 73.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 673 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.0 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.000000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.392142 -1.011003 0.000000
H 4.392142 0.505501 -0.875554
H 4.392142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 7.558904535685007 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 8.299945648946649 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 8.299945648946649 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 8.299945648946649 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.000000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 7.558905 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 29.3253940099 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.502e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.88523388 -78.8852338808 0.000943 0.000943 0.001123 0.000108
*** Restarting incremental Fock matrix formation ***
1 -78.88523938 -0.0000054991 0.000394 0.000519 0.000381 0.000059
2 -78.88524056 -0.0000011801 0.000111 0.000346 0.000246 0.000042
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.88524072 Eh -2146.57653 eV
Components:
Nuclear Repulsion : 29.32539401 Eh 797.98454 eV
Electronic Energy : -108.21063473 Eh -2944.56107 eV
One Electron Energy: -162.71102650 Eh -4427.59213 eV
Two Electron Energy: 54.50039177 Eh 1483.03106 eV
Virial components:
Potential Energy : -157.74487514 Eh -4292.45628 eV
Kinetic Energy : 78.85963442 Eh 2145.87975 eV
Virial Ratio : 2.00032471
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5886e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 6.2904e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.6206e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.2791e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.3765e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.268973 -306.6444
1 2.0000 -11.268961 -306.6440
2 2.0000 -0.927853 -25.2482
3 2.0000 -0.924217 -25.1492
4 2.0000 -0.559201 -15.2166
5 2.0000 -0.559201 -15.2166
6 2.0000 -0.558302 -15.1922
7 2.0000 -0.558302 -15.1922
8 2.0000 -0.230243 -6.2652
9 0.0000 -0.042122 -1.1462
10 0.0000 0.258420 7.0320
11 0.0000 0.264788 7.2053
12 0.0000 0.323023 8.7899
13 0.0000 0.323023 8.7899
14 0.0000 0.327245 8.9048
15 0.0000 0.327245 8.9048
16 0.0000 0.722447 19.6588
17 0.0000 0.722447 19.6588
18 0.0000 0.751661 20.4537
19 0.0000 0.755707 20.5638
20 0.0000 0.755707 20.5638
21 0.0000 0.879686 23.9375
22 0.0000 1.137154 30.9435
23 0.0000 1.150998 31.3203
24 0.0000 1.206003 32.8170
25 0.0000 1.206003 32.8170
26 0.0000 1.207932 32.8695
27 0.0000 1.207932 32.8695
28 0.0000 1.234716 33.5983
29 0.0000 1.238410 33.6989
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.479387
1 C : -0.479387
2 H : 0.159796
3 H : 0.159796
4 H : 0.159796
5 H : 0.159796
6 H : 0.159796
7 H : 0.159796
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.419461 s : 3.419461
pz : 1.057221 p : 3.059926
px : 0.945484
py : 1.057221
1 C s : 3.419461 s : 3.419461
pz : 1.057221 p : 3.059926
px : 0.945484
py : 1.057221
2 H s : 0.840204 s : 0.840204
3 H s : 0.840204 s : 0.840204
4 H s : 0.840204 s : 0.840204
5 H s : 0.840204 s : 0.840204
6 H s : 0.840204 s : 0.840204
7 H s : 0.840204 s : 0.840204
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.351514
1 C : -0.351514
2 H : 0.117171
3 H : 0.117171
4 H : 0.117171
5 H : 0.117171
6 H : 0.117171
7 H : 0.117171
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.127065 s : 3.127065
pz : 1.139312 p : 3.224449
px : 0.945825
py : 1.139312
1 C s : 3.127065 s : 3.127065
pz : 1.139312 p : 3.224449
px : 0.945825
py : 1.139312
2 H s : 0.882829 s : 0.882829
3 H s : 0.882829 s : 0.882829
4 H s : 0.882829 s : 0.882829
5 H s : 0.882829 s : 0.882829
6 H s : 0.882829 s : 0.882829
7 H s : 0.882829 s : 0.882829
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4794 6.0000 -0.4794 3.8140 3.8140 -0.0000
1 C 6.4794 6.0000 -0.4794 3.8140 3.8140 -0.0000
2 H 0.8402 1.0000 0.1598 0.9323 0.9323 -0.0000
3 H 0.8402 1.0000 0.1598 0.9323 0.9323 -0.0000
4 H 0.8402 1.0000 0.1598 0.9323 0.9323 -0.0000
5 H 0.8402 1.0000 0.1598 0.9323 0.9323 -0.0000
6 H 0.8402 1.0000 0.1598 0.9323 0.9323 -0.0000
7 H 0.8402 1.0000 0.1598 0.9323 0.9323 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9604 B( 0-C , 2-H ) : 0.9446 B( 0-C , 3-H ) : 0.9446
B( 0-C , 4-H ) : 0.9446 B( 1-C , 5-H ) : 0.9446 B( 1-C , 6-H ) : 0.9446
B( 1-C , 7-H ) : 0.9446
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.001 sec
Sum of individual times .... 0.954 sec ( 95.3%)
Fock matrix formation .... 0.949 sec ( 94.8%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.885240718833
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.384 sec (= 0.023 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 25.8 %
SCF iterations ... 1.027 sec (= 0.017 min) 74.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 633 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.1 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.100000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.492142 -1.011003 0.000000
H 4.492142 0.505501 -0.875554
H 4.492142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 7.747877149077131 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 8.488918262338773 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 8.488918262338773 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 8.488918262338773 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.100000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 7.747877 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 29.1016482133 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.502e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.87922366 -78.8792236632 0.000922 0.000922 0.001073 0.000109
*** Restarting incremental Fock matrix formation ***
1 -78.87922916 -0.0000054989 0.000355 0.000548 0.000506 0.000067
2 -78.87923043 -0.0000012655 0.000114 0.000361 0.000310 0.000047
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.87923060 Eh -2146.41299 eV
Components:
Nuclear Repulsion : 29.10164821 Eh 791.89611 eV
Electronic Energy : -107.98087882 Eh -2938.30909 eV
One Electron Energy: -162.26323762 Eh -4415.40717 eV
Two Electron Energy: 54.28235880 Eh 1477.09808 eV
Virial components:
Potential Energy : -157.75164777 Eh -4292.64057 eV
Kinetic Energy : 78.87241717 Eh 2146.22758 eV
Virial Ratio : 2.00008639
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.7462e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 6.0278e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 7.1962e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.2352e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.2031e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.268120 -306.6211
1 2.0000 -11.268108 -306.6208
2 2.0000 -0.927617 -25.2417
3 2.0000 -0.924310 -25.1518
4 2.0000 -0.559048 -15.2125
5 2.0000 -0.559048 -15.2125
6 2.0000 -0.558302 -15.1922
7 2.0000 -0.558302 -15.1922
8 2.0000 -0.226501 -6.1634
9 0.0000 -0.047052 -1.2804
10 0.0000 0.258689 7.0393
11 0.0000 0.264292 7.1918
12 0.0000 0.323131 8.7928
13 0.0000 0.323131 8.7928
14 0.0000 0.326942 8.8965
15 0.0000 0.326942 8.8965
16 0.0000 0.724962 19.7272
17 0.0000 0.724962 19.7272
18 0.0000 0.752522 20.4772
19 0.0000 0.752522 20.4772
20 0.0000 0.755818 20.5668
21 0.0000 0.871399 23.7120
22 0.0000 1.137923 30.9644
23 0.0000 1.147705 31.2306
24 0.0000 1.206112 32.8200
25 0.0000 1.206112 32.8200
26 0.0000 1.208007 32.8716
27 0.0000 1.208007 32.8716
28 0.0000 1.235148 33.6101
29 0.0000 1.237715 33.6799
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.479442
1 C : -0.479442
2 H : 0.159814
3 H : 0.159814
4 H : 0.159814
5 H : 0.159814
6 H : 0.159814
7 H : 0.159814
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.420460 s : 3.420460
pz : 1.057312 p : 3.058983
px : 0.944358
py : 1.057312
1 C s : 3.420460 s : 3.420460
pz : 1.057312 p : 3.058983
px : 0.944358
py : 1.057312
2 H s : 0.840186 s : 0.840186
3 H s : 0.840186 s : 0.840186
4 H s : 0.840186 s : 0.840186
5 H s : 0.840186 s : 0.840186
6 H s : 0.840186 s : 0.840186
7 H s : 0.840186 s : 0.840186
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.351302
1 C : -0.351302
2 H : 0.117101
3 H : 0.117101
4 H : 0.117101
5 H : 0.117101
6 H : 0.117101
7 H : 0.117101
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.128197 s : 3.128197
pz : 1.139240 p : 3.223105
px : 0.944625
py : 1.139240
1 C s : 3.128197 s : 3.128197
pz : 1.139240 p : 3.223105
px : 0.944625
py : 1.139240
2 H s : 0.882899 s : 0.882899
3 H s : 0.882899 s : 0.882899
4 H s : 0.882899 s : 0.882899
5 H s : 0.882899 s : 0.882899
6 H s : 0.882899 s : 0.882899
7 H s : 0.882899 s : 0.882899
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4794 6.0000 -0.4794 3.8127 3.8127 -0.0000
1 C 6.4794 6.0000 -0.4794 3.8127 3.8127 -0.0000
2 H 0.8402 1.0000 0.1598 0.9322 0.9322 -0.0000
3 H 0.8402 1.0000 0.1598 0.9322 0.9322 0.0000
4 H 0.8402 1.0000 0.1598 0.9322 0.9322 0.0000
5 H 0.8402 1.0000 0.1598 0.9322 0.9322 -0.0000
6 H 0.8402 1.0000 0.1598 0.9322 0.9322 -0.0000
7 H 0.8402 1.0000 0.1598 0.9322 0.9322 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9595 B( 0-C , 2-H ) : 0.9444 B( 0-C , 3-H ) : 0.9444
B( 0-C , 4-H ) : 0.9444 B( 1-C , 5-H ) : 0.9444 B( 1-C , 6-H ) : 0.9444
B( 1-C , 7-H ) : 0.9444
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.027 sec
Sum of individual times .... 0.977 sec ( 95.1%)
Fock matrix formation .... 0.972 sec ( 94.6%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.879230602224
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.414 sec (= 0.024 min)
GTO integral calculation ... 0.361 sec (= 0.006 min) 25.5 %
SCF iterations ... 1.053 sec (= 0.018 min) 74.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 663 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.2 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.200000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.592142 -1.011003 0.000000
H 4.592142 0.505501 -0.875554
H 4.592142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 7.936849762469257 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 8.677890875730899 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 8.677890875730899 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 8.677890875730899 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.200000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 7.936850 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 28.8877041004 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.503e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.87368206 -78.8736820607 0.000881 0.000881 0.000981 0.000111
*** Restarting incremental Fock matrix formation ***
1 -78.87368764 -0.0000055821 0.000329 0.000561 0.000611 0.000073
2 -78.87368897 -0.0000013318 0.000115 0.000365 0.000369 0.000050
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.87368916 Eh -2146.26220 eV
Components:
Nuclear Repulsion : 28.88770410 Eh 786.07439 eV
Electronic Energy : -107.76139326 Eh -2932.33659 eV
One Electron Energy: -161.83584770 Eh -4403.77730 eV
Two Electron Energy: 54.07445444 Eh 1471.44071 eV
Virial components:
Potential Energy : -157.75826677 Eh -4292.82068 eV
Kinetic Energy : 78.88457761 Eh 2146.55849 eV
Virial Ratio : 1.99986197
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.8562e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.7073e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.7578e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.2097e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 3.0804e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.267256 -306.5976
1 2.0000 -11.267244 -306.5973
2 2.0000 -0.927376 -25.2352
3 2.0000 -0.924359 -25.1531
4 2.0000 -0.558882 -15.2079
5 2.0000 -0.558882 -15.2079
6 2.0000 -0.558261 -15.1911
7 2.0000 -0.558261 -15.1911
8 2.0000 -0.223004 -6.0682
9 0.0000 -0.051565 -1.4032
10 0.0000 0.258949 7.0464
11 0.0000 0.263859 7.1800
12 0.0000 0.323262 8.7964
13 0.0000 0.323262 8.7964
14 0.0000 0.326668 8.8891
15 0.0000 0.326668 8.8891
16 0.0000 0.727157 19.7869
17 0.0000 0.727157 19.7869
18 0.0000 0.749825 20.4038
19 0.0000 0.749825 20.4038
20 0.0000 0.760444 20.6927
21 0.0000 0.863257 23.4904
22 0.0000 1.138521 30.9807
23 0.0000 1.145358 31.1668
24 0.0000 1.206285 32.8247
25 0.0000 1.206285 32.8247
26 0.0000 1.208073 32.8733
27 0.0000 1.208073 32.8733
28 0.0000 1.235514 33.6200
29 0.0000 1.237259 33.6675
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.479234
1 C : -0.479234
2 H : 0.159745
3 H : 0.159745
4 H : 0.159745
5 H : 0.159745
6 H : 0.159745
7 H : 0.159745
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.421421 s : 3.421421
pz : 1.057304 p : 3.057813
px : 0.943204
py : 1.057304
1 C s : 3.421421 s : 3.421421
pz : 1.057304 p : 3.057813
px : 0.943204
py : 1.057304
2 H s : 0.840255 s : 0.840255
3 H s : 0.840255 s : 0.840255
4 H s : 0.840255 s : 0.840255
5 H s : 0.840255 s : 0.840255
6 H s : 0.840255 s : 0.840255
7 H s : 0.840255 s : 0.840255
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.350943
1 C : -0.350943
2 H : 0.116981
3 H : 0.116981
4 H : 0.116981
5 H : 0.116981
6 H : 0.116981
7 H : 0.116981
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.129240 s : 3.129240
pz : 1.139116 p : 3.221703
px : 0.943471
py : 1.139116
1 C s : 3.129240 s : 3.129240
pz : 1.139116 p : 3.221703
px : 0.943471
py : 1.139116
2 H s : 0.883019 s : 0.883019
3 H s : 0.883019 s : 0.883019
4 H s : 0.883019 s : 0.883019
5 H s : 0.883019 s : 0.883019
6 H s : 0.883019 s : 0.883019
7 H s : 0.883019 s : 0.883019
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4792 6.0000 -0.4792 3.8116 3.8116 0.0000
1 C 6.4792 6.0000 -0.4792 3.8116 3.8116 0.0000
2 H 0.8403 1.0000 0.1597 0.9321 0.9321 -0.0000
3 H 0.8403 1.0000 0.1597 0.9321 0.9321 -0.0000
4 H 0.8403 1.0000 0.1597 0.9321 0.9321 -0.0000
5 H 0.8403 1.0000 0.1597 0.9321 0.9321 -0.0000
6 H 0.8403 1.0000 0.1597 0.9321 0.9321 -0.0000
7 H 0.8403 1.0000 0.1597 0.9321 0.9321 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9586 B( 0-C , 2-H ) : 0.9441 B( 0-C , 3-H ) : 0.9441
B( 0-C , 4-H ) : 0.9441 B( 1-C , 5-H ) : 0.9441 B( 1-C , 6-H ) : 0.9441
B( 1-C , 7-H ) : 0.9441
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.996 sec
Sum of individual times .... 0.956 sec ( 96.0%)
Fock matrix formation .... 0.951 sec ( 95.5%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.873689160218
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.393 sec (= 0.023 min)
GTO integral calculation ... 0.371 sec (= 0.006 min) 26.7 %
SCF iterations ... 1.021 sec (= 0.017 min) 73.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 646 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.3 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.300000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.692142 -1.011003 0.000000
H 4.692142 0.505501 -0.875554
H 4.692142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 8.125822375861382 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 8.866863489123025 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 8.866863489123025 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 8.866863489123025 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.300000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 8.125822 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 28.6829326030 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.504e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.86859713 -78.8685971281 0.000862 0.000862 0.000864 0.000112
*** Restarting incremental Fock matrix formation ***
1 -78.86860269 -0.0000055643 0.000367 0.000560 0.000679 0.000077
2 -78.86860404 -0.0000013457 0.000113 0.000360 0.000405 0.000052
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.86860422 Eh -2146.12383 eV
Components:
Nuclear Repulsion : 28.68293260 Eh 780.50228 eV
Electronic Energy : -107.55153683 Eh -2926.62610 eV
One Electron Energy: -161.42730021 Eh -4392.66016 eV
Two Electron Energy: 53.87576339 Eh 1466.03405 eV
Virial components:
Potential Energy : -157.76458335 Eh -4292.99256 eV
Kinetic Energy : 78.89597913 Eh 2146.86874 eV
Virial Ratio : 1.99965303
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.8597e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.3657e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.3385e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.1785e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.9665e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.266412 -306.5747
1 2.0000 -11.266401 -306.5743
2 2.0000 -0.927142 -25.2288
3 2.0000 -0.924380 -25.1537
4 2.0000 -0.558713 -15.2034
5 2.0000 -0.558713 -15.2034
6 2.0000 -0.558198 -15.1893
7 2.0000 -0.558198 -15.1893
8 2.0000 -0.219749 -5.9797
9 0.0000 -0.055694 -1.5155
10 0.0000 0.259195 7.0531
11 0.0000 0.263477 7.1696
12 0.0000 0.323404 8.8003
13 0.0000 0.323404 8.8003
14 0.0000 0.326418 8.8823
15 0.0000 0.326418 8.8823
16 0.0000 0.729044 19.8383
17 0.0000 0.729044 19.8383
18 0.0000 0.747558 20.3421
19 0.0000 0.747558 20.3421
20 0.0000 0.765280 20.8243
21 0.0000 0.855498 23.2793
22 0.0000 1.138972 30.9930
23 0.0000 1.143721 31.1222
24 0.0000 1.206493 32.8304
25 0.0000 1.206493 32.8304
26 0.0000 1.208129 32.8749
27 0.0000 1.208129 32.8749
28 0.0000 1.235814 33.6282
29 0.0000 1.236969 33.6596
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.478835
1 C : -0.478835
2 H : 0.159612
3 H : 0.159612
4 H : 0.159612
5 H : 0.159612
6 H : 0.159612
7 H : 0.159612
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.422349 s : 3.422349
pz : 1.057223 p : 3.056486
px : 0.942040
py : 1.057223
1 C s : 3.422349 s : 3.422349
pz : 1.057223 p : 3.056486
px : 0.942040
py : 1.057223
2 H s : 0.840388 s : 0.840388
3 H s : 0.840388 s : 0.840388
4 H s : 0.840388 s : 0.840388
5 H s : 0.840388 s : 0.840388
6 H s : 0.840388 s : 0.840388
7 H s : 0.840388 s : 0.840388
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.350487
1 C : -0.350487
2 H : 0.116829
3 H : 0.116829
4 H : 0.116829
5 H : 0.116829
6 H : 0.116829
7 H : 0.116829
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.130201 s : 3.130201
pz : 1.138957 p : 3.220286
px : 0.942373
py : 1.138957
1 C s : 3.130201 s : 3.130201
pz : 1.138957 p : 3.220286
px : 0.942373
py : 1.138957
2 H s : 0.883171 s : 0.883171
3 H s : 0.883171 s : 0.883171
4 H s : 0.883171 s : 0.883171
5 H s : 0.883171 s : 0.883171
6 H s : 0.883171 s : 0.883171
7 H s : 0.883171 s : 0.883171
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4788 6.0000 -0.4788 3.8105 3.8105 0.0000
1 C 6.4788 6.0000 -0.4788 3.8105 3.8105 -0.0000
2 H 0.8404 1.0000 0.1596 0.9321 0.9321 -0.0000
3 H 0.8404 1.0000 0.1596 0.9321 0.9321 -0.0000
4 H 0.8404 1.0000 0.1596 0.9321 0.9321 -0.0000
5 H 0.8404 1.0000 0.1596 0.9321 0.9321 -0.0000
6 H 0.8404 1.0000 0.1596 0.9321 0.9321 -0.0000
7 H 0.8404 1.0000 0.1596 0.9321 0.9321 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9578 B( 0-C , 2-H ) : 0.9439 B( 0-C , 3-H ) : 0.9439
B( 0-C , 4-H ) : 0.9439 B( 1-C , 5-H ) : 0.9439 B( 1-C , 6-H ) : 0.9439
B( 1-C , 7-H ) : 0.9439
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.989 sec
Sum of individual times .... 0.952 sec ( 96.2%)
Fock matrix formation .... 0.947 sec ( 95.7%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.868604224049
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.381 sec (= 0.023 min)
GTO integral calculation ... 0.365 sec (= 0.006 min) 26.4 %
SCF iterations ... 1.016 sec (= 0.017 min) 73.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 629 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.4 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.400000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.792142 -1.011003 0.000000
H 4.792142 0.505501 -0.875554
H 4.792142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 8.314794989253508 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 9.055836102515151 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 9.055836102515151 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 9.055836102515151 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.400000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 8.314795 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 28.4867573780 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.504e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.86395199 -78.8639519851 0.000961 0.000961 0.000908 0.000111
*** Restarting incremental Fock matrix formation ***
1 -78.86395735 -0.0000053649 0.000384 0.000548 0.000714 0.000079
2 -78.86395865 -0.0000012994 0.000121 0.000347 0.000420 0.000052
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.86395883 Eh -2145.99742 eV
Components:
Nuclear Repulsion : 28.48675738 Eh 775.16408 eV
Electronic Energy : -107.35071621 Eh -2921.16150 eV
One Electron Energy: -161.03619233 Eh -4382.01757 eV
Two Electron Energy: 53.68547613 Eh 1460.85607 eV
Virial components:
Potential Energy : -157.77048006 Eh -4293.15302 eV
Kinetic Energy : 78.90652123 Eh 2147.15560 eV
Virial Ratio : 1.99946060
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.7770e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.0021e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.9219e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.1320e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.8343e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.265612 -306.5529
1 2.0000 -11.265600 -306.5526
2 2.0000 -0.926923 -25.2229
3 2.0000 -0.924387 -25.1539
4 2.0000 -0.558554 -15.1990
5 2.0000 -0.558554 -15.1990
6 2.0000 -0.558124 -15.1873
7 2.0000 -0.558124 -15.1873
8 2.0000 -0.216731 -5.8975
9 0.0000 -0.059469 -1.6182
10 0.0000 0.259422 7.0592
11 0.0000 0.263138 7.1603
12 0.0000 0.323545 8.8041
13 0.0000 0.323545 8.8041
14 0.0000 0.326191 8.8761
15 0.0000 0.326191 8.8761
16 0.0000 0.730645 19.8819
17 0.0000 0.730645 19.8819
18 0.0000 0.745665 20.2906
19 0.0000 0.745665 20.2906
20 0.0000 0.770114 20.9559
21 0.0000 0.848281 23.0829
22 0.0000 1.139297 31.0018
23 0.0000 1.142598 31.0917
24 0.0000 1.206715 32.8364
25 0.0000 1.206715 32.8364
26 0.0000 1.208173 32.8761
27 0.0000 1.208173 32.8761
28 0.0000 1.236052 33.6347
29 0.0000 1.236792 33.6548
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.478314
1 C : -0.478314
2 H : 0.159438
3 H : 0.159438
4 H : 0.159438
5 H : 0.159438
6 H : 0.159438
7 H : 0.159438
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.423244 s : 3.423244
pz : 1.057092 p : 3.055070
px : 0.940887
py : 1.057092
1 C s : 3.423244 s : 3.423244
pz : 1.057092 p : 3.055070
px : 0.940887
py : 1.057092
2 H s : 0.840562 s : 0.840562
3 H s : 0.840562 s : 0.840562
4 H s : 0.840562 s : 0.840562
5 H s : 0.840562 s : 0.840562
6 H s : 0.840562 s : 0.840562
7 H s : 0.840562 s : 0.840562
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.349977
1 C : -0.349977
2 H : 0.116659
3 H : 0.116659
4 H : 0.116659
5 H : 0.116659
6 H : 0.116659
7 H : 0.116659
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.131085 s : 3.131085
pz : 1.138778 p : 3.218893
px : 0.941338
py : 1.138778
1 C s : 3.131085 s : 3.131085
pz : 1.138778 p : 3.218893
px : 0.941338
py : 1.138778
2 H s : 0.883341 s : 0.883341
3 H s : 0.883341 s : 0.883341
4 H s : 0.883341 s : 0.883341
5 H s : 0.883341 s : 0.883341
6 H s : 0.883341 s : 0.883341
7 H s : 0.883341 s : 0.883341
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4783 6.0000 -0.4783 3.8094 3.8094 0.0000
1 C 6.4783 6.0000 -0.4783 3.8094 3.8094 0.0000
2 H 0.8406 1.0000 0.1594 0.9320 0.9320 -0.0000
3 H 0.8406 1.0000 0.1594 0.9320 0.9320 0.0000
4 H 0.8406 1.0000 0.1594 0.9320 0.9320 0.0000
5 H 0.8406 1.0000 0.1594 0.9320 0.9320 -0.0000
6 H 0.8406 1.0000 0.1594 0.9320 0.9320 -0.0000
7 H 0.8406 1.0000 0.1594 0.9320 0.9320 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9570 B( 0-C , 2-H ) : 0.9437 B( 0-C , 3-H ) : 0.9437
B( 0-C , 4-H ) : 0.9437 B( 1-C , 5-H ) : 0.9437 B( 1-C , 6-H ) : 0.9437
B( 1-C , 7-H ) : 0.9437
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.066 sec
Sum of individual times .... 1.026 sec ( 96.3%)
Fock matrix formation .... 1.010 sec ( 94.8%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.014 sec ( 1.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.863958827108
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.457 sec (= 0.024 min)
GTO integral calculation ... 0.364 sec (= 0.006 min) 25.0 %
SCF iterations ... 1.092 sec (= 0.018 min) 75.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 711 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.5 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.500000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.892142 -1.011003 0.000000
H 4.892142 0.505501 -0.875554
H 4.892142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 8.503767602645633 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 9.244808715907276 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 9.244808715907276 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 9.244808715907276 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.500000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 8.503768 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 28.2986493836 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.505e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.85972517 -78.8597251659 0.001005 0.001005 0.000994 0.000108
*** Restarting incremental Fock matrix formation ***
1 -78.85973015 -0.0000049811 0.000383 0.000525 0.000720 0.000079
2 -78.85973135 -0.0000012018 0.000123 0.000329 0.000420 0.000051
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.85973151 Eh -2145.88239 eV
Components:
Nuclear Repulsion : 28.29864938 Eh 770.04540 eV
Electronic Energy : -107.15838089 Eh -2915.92779 eV
One Electron Energy: -160.66126771 Eh -4371.81535 eV
Two Electron Energy: 53.50288682 Eh 1455.88757 eV
Virial components:
Potential Energy : -157.77587232 Eh -4293.29975 eV
Kinetic Energy : 78.91614081 Eh 2147.41736 eV
Virial Ratio : 1.99928520
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.6248e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.6162e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.4953e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.0700e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.6765e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.264872 -306.5327
1 2.0000 -11.264861 -306.5324
2 2.0000 -0.926726 -25.2175
3 2.0000 -0.924390 -25.1539
4 2.0000 -0.558410 -15.1951
5 2.0000 -0.558410 -15.1951
6 2.0000 -0.558052 -15.1854
7 2.0000 -0.558052 -15.1854
8 2.0000 -0.213940 -5.8216
9 0.0000 -0.062920 -1.7121
10 0.0000 0.259625 7.0648
11 0.0000 0.262833 7.1520
12 0.0000 0.323677 8.8077
13 0.0000 0.323677 8.8077
14 0.0000 0.325981 8.8704
15 0.0000 0.325981 8.8704
16 0.0000 0.731985 19.9183
17 0.0000 0.731985 19.9183
18 0.0000 0.744094 20.2478
19 0.0000 0.744094 20.2478
20 0.0000 0.774777 21.0828
21 0.0000 0.841704 22.9039
22 0.0000 1.139517 31.0078
23 0.0000 1.141838 31.0710
24 0.0000 1.206931 32.8423
25 0.0000 1.206931 32.8423
26 0.0000 1.208205 32.8769
27 0.0000 1.208205 32.8769
28 0.0000 1.236234 33.6396
29 0.0000 1.236688 33.6520
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.477728
1 C : -0.477728
2 H : 0.159243
3 H : 0.159243
4 H : 0.159243
5 H : 0.159243
6 H : 0.159243
7 H : 0.159243
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.424104 s : 3.424104
pz : 1.056932 p : 3.053625
px : 0.939761
py : 1.056932
1 C s : 3.424104 s : 3.424104
pz : 1.056932 p : 3.053625
px : 0.939761
py : 1.056932
2 H s : 0.840757 s : 0.840757
3 H s : 0.840757 s : 0.840757
4 H s : 0.840757 s : 0.840757
5 H s : 0.840757 s : 0.840757
6 H s : 0.840757 s : 0.840757
7 H s : 0.840757 s : 0.840757
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.349449
1 C : -0.349449
2 H : 0.116483
3 H : 0.116483
4 H : 0.116483
5 H : 0.116483
6 H : 0.116483
7 H : 0.116483
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.131894 s : 3.131894
pz : 1.138592 p : 3.217555
px : 0.940372
py : 1.138592
1 C s : 3.131894 s : 3.131894
pz : 1.138592 p : 3.217555
px : 0.940372
py : 1.138592
2 H s : 0.883517 s : 0.883517
3 H s : 0.883517 s : 0.883517
4 H s : 0.883517 s : 0.883517
5 H s : 0.883517 s : 0.883517
6 H s : 0.883517 s : 0.883517
7 H s : 0.883517 s : 0.883517
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4777 6.0000 -0.4777 3.8084 3.8084 0.0000
1 C 6.4777 6.0000 -0.4777 3.8084 3.8084 0.0000
2 H 0.8408 1.0000 0.1592 0.9320 0.9320 -0.0000
3 H 0.8408 1.0000 0.1592 0.9320 0.9320 0.0000
4 H 0.8408 1.0000 0.1592 0.9320 0.9320 -0.0000
5 H 0.8408 1.0000 0.1592 0.9320 0.9320 0.0000
6 H 0.8408 1.0000 0.1592 0.9320 0.9320 0.0000
7 H 0.8408 1.0000 0.1592 0.9320 0.9320 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9562 B( 0-C , 2-H ) : 0.9435 B( 0-C , 3-H ) : 0.9435
B( 0-C , 4-H ) : 0.9435 B( 1-C , 5-H ) : 0.9435 B( 1-C , 6-H ) : 0.9435
B( 1-C , 7-H ) : 0.9435
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.990 sec
Sum of individual times .... 0.947 sec ( 95.6%)
Fock matrix formation .... 0.942 sec ( 95.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.859731511237
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.372 sec (= 0.023 min)
GTO integral calculation ... 0.357 sec (= 0.006 min) 26.0 %
SCF iterations ... 1.015 sec (= 0.017 min) 74.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 620 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.6 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.600000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 4.992142 -1.011003 0.000000
H 4.992142 0.505501 -0.875554
H 4.992142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 8.692740216037757 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 9.433781329299400 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 9.433781329299400 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 9.433781329299400 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.600000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 8.692740 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 28.1181221151 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.505e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.85589146 -78.8558914598 0.001005 0.001005 0.001028 0.000104
*** Restarting incremental Fock matrix formation ***
1 -78.85589592 -0.0000044561 0.000369 0.000496 0.000703 0.000077
2 -78.85589698 -0.0000010684 0.000120 0.000307 0.000406 0.000049
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.85589713 Eh -2145.77805 eV
Components:
Nuclear Repulsion : 28.11812212 Eh 765.13300 eV
Electronic Energy : -106.97401924 Eh -2910.91105 eV
One Electron Energy: -160.30140620 Eh -4362.02302 eV
Two Electron Energy: 53.32738696 Eh 1451.11197 eV
Virial components:
Potential Energy : -157.78070767 Eh -4293.43133 eV
Kinetic Energy : 78.92481054 Eh 2147.65328 eV
Virial Ratio : 1.99912685
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4370e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 4.2148e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.0543e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.0880e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.4955e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.264203 -306.5146
1 2.0000 -11.264193 -306.5143
2 2.0000 -0.926555 -25.2128
3 2.0000 -0.924397 -25.1541
4 2.0000 -0.558287 -15.1918
5 2.0000 -0.558287 -15.1918
6 2.0000 -0.557989 -15.1836
7 2.0000 -0.557989 -15.1836
8 2.0000 -0.211367 -5.7516
9 0.0000 -0.066079 -1.7981
10 0.0000 0.259802 7.0696
11 0.0000 0.262557 7.1445
12 0.0000 0.323794 8.8109
13 0.0000 0.323794 8.8109
14 0.0000 0.325788 8.8652
15 0.0000 0.325788 8.8652
16 0.0000 0.733089 19.9484
17 0.0000 0.733089 19.9484
18 0.0000 0.742795 20.2125
19 0.0000 0.742795 20.2125
20 0.0000 0.779146 21.2017
21 0.0000 0.835811 22.7436
22 0.0000 1.139652 31.0115
23 0.0000 1.141330 31.0572
24 0.0000 1.207131 32.8477
25 0.0000 1.207131 32.8477
26 0.0000 1.208223 32.8774
27 0.0000 1.208223 32.8774
28 0.0000 1.236364 33.6432
29 0.0000 1.236630 33.6504
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.477124
1 C : -0.477124
2 H : 0.159041
3 H : 0.159041
4 H : 0.159041
5 H : 0.159041
6 H : 0.159041
7 H : 0.159041
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.424924 s : 3.424924
pz : 1.056759 p : 3.052200
px : 0.938682
py : 1.056759
1 C s : 3.424924 s : 3.424924
pz : 1.056759 p : 3.052200
px : 0.938682
py : 1.056759
2 H s : 0.840959 s : 0.840959
3 H s : 0.840959 s : 0.840959
4 H s : 0.840959 s : 0.840959
5 H s : 0.840959 s : 0.840959
6 H s : 0.840959 s : 0.840959
7 H s : 0.840959 s : 0.840959
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.348931
1 C : -0.348931
2 H : 0.116310
3 H : 0.116310
4 H : 0.116310
5 H : 0.116310
6 H : 0.116310
7 H : 0.116310
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.132634 s : 3.132634
pz : 1.138408 p : 3.216297
px : 0.939481
py : 1.138408
1 C s : 3.132634 s : 3.132634
pz : 1.138408 p : 3.216297
px : 0.939481
py : 1.138408
2 H s : 0.883690 s : 0.883690
3 H s : 0.883690 s : 0.883690
4 H s : 0.883690 s : 0.883690
5 H s : 0.883690 s : 0.883690
6 H s : 0.883690 s : 0.883690
7 H s : 0.883690 s : 0.883690
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4771 6.0000 -0.4771 3.8075 3.8075 -0.0000
1 C 6.4771 6.0000 -0.4771 3.8075 3.8075 -0.0000
2 H 0.8410 1.0000 0.1590 0.9320 0.9320 -0.0000
3 H 0.8410 1.0000 0.1590 0.9320 0.9320 -0.0000
4 H 0.8410 1.0000 0.1590 0.9320 0.9320 -0.0000
5 H 0.8410 1.0000 0.1590 0.9320 0.9320 -0.0000
6 H 0.8410 1.0000 0.1590 0.9320 0.9320 -0.0000
7 H 0.8410 1.0000 0.1590 0.9320 0.9320 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9555 B( 0-C , 2-H ) : 0.9433 B( 0-C , 3-H ) : 0.9433
B( 0-C , 4-H ) : 0.9433 B( 1-C , 5-H ) : 0.9433 B( 1-C , 6-H ) : 0.9433
B( 1-C , 7-H ) : 0.9433
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.047 sec
Sum of individual times .... 1.001 sec ( 95.6%)
Fock matrix formation .... 0.996 sec ( 95.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.855897128066
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.434 sec (= 0.024 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 25.1 %
SCF iterations ... 1.074 sec (= 0.018 min) 74.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 686 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.7 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.700000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 5.092142 -1.011003 0.000000
H 5.092142 0.505501 -0.875554
H 5.092142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 8.881712829429883 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 9.622753942691526 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 9.622753942691526 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 9.622753942691526 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.700000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 8.881713 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 27.9447274061 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.505e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.85242294 -78.8524229427 0.000970 0.000970 0.001021 0.000098
*** Restarting incremental Fock matrix formation ***
1 -78.85242679 -0.0000038514 0.000346 0.000461 0.000667 0.000074
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 2 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.85242771 Eh -2145.68364 eV
Components:
Nuclear Repulsion : 27.94472741 Eh 760.41469 eV
Electronic Energy : -106.79715512 Eh -2906.09833 eV
One Electron Energy: -159.95573047 Eh -4352.61671 eV
Two Electron Energy: 53.15857535 Eh 1446.51837 eV
Virial components:
Potential Energy : -157.78500549 Eh -4293.54828 eV
Kinetic Energy : 78.93257778 Eh 2147.86464 eV
Virial Ratio : 1.99898458
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.1706e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.8266e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.5904e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.1363e-04 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.8322e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.263618 -306.4986
1 2.0000 -11.263609 -306.4984
2 2.0000 -0.926404 -25.2087
3 2.0000 -0.924403 -25.1543
4 2.0000 -0.558188 -15.1891
5 2.0000 -0.558188 -15.1891
6 2.0000 -0.557938 -15.1823
7 2.0000 -0.557938 -15.1823
8 2.0000 -0.208988 -5.6869
9 0.0000 -0.068949 -1.8762
10 0.0000 0.259954 7.0737
11 0.0000 0.262308 7.1378
12 0.0000 0.323893 8.8136
13 0.0000 0.323893 8.8136
14 0.0000 0.325609 8.8603
15 0.0000 0.325609 8.8603
16 0.0000 0.733986 19.9728
17 0.0000 0.733986 19.9728
18 0.0000 0.741724 20.1833
19 0.0000 0.741724 20.1833
20 0.0000 0.783157 21.3108
21 0.0000 0.830626 22.6025
22 0.0000 1.139724 31.0135
23 0.0000 1.140994 31.0480
24 0.0000 1.207306 32.8525
25 0.0000 1.207306 32.8525
26 0.0000 1.208227 32.8775
27 0.0000 1.208227 32.8775
28 0.0000 1.236460 33.6458
29 0.0000 1.236606 33.6497
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.476577
1 C : -0.476577
2 H : 0.158859
3 H : 0.158859
4 H : 0.158859
5 H : 0.158859
6 H : 0.158859
7 H : 0.158859
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.425688 s : 3.425688
pz : 1.056605 p : 3.050890
px : 0.937679
py : 1.056605
1 C s : 3.425688 s : 3.425688
pz : 1.056605 p : 3.050890
px : 0.937679
py : 1.056605
2 H s : 0.841141 s : 0.841141
3 H s : 0.841141 s : 0.841141
4 H s : 0.841141 s : 0.841141
5 H s : 0.841141 s : 0.841141
6 H s : 0.841141 s : 0.841141
7 H s : 0.841141 s : 0.841141
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.348463
1 C : -0.348463
2 H : 0.116154
3 H : 0.116154
4 H : 0.116154
5 H : 0.116154
6 H : 0.116154
7 H : 0.116154
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.133299 s : 3.133299
pz : 1.138245 p : 3.215165
px : 0.938675
py : 1.138245
1 C s : 3.133299 s : 3.133299
pz : 1.138245 p : 3.215165
px : 0.938675
py : 1.138245
2 H s : 0.883846 s : 0.883846
3 H s : 0.883846 s : 0.883846
4 H s : 0.883846 s : 0.883846
5 H s : 0.883846 s : 0.883846
6 H s : 0.883846 s : 0.883846
7 H s : 0.883846 s : 0.883846
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4766 6.0000 -0.4766 3.8066 3.8066 -0.0000
1 C 6.4766 6.0000 -0.4766 3.8066 3.8066 -0.0000
2 H 0.8411 1.0000 0.1589 0.9319 0.9319 -0.0000
3 H 0.8411 1.0000 0.1589 0.9319 0.9319 -0.0000
4 H 0.8411 1.0000 0.1589 0.9319 0.9319 -0.0000
5 H 0.8411 1.0000 0.1589 0.9319 0.9319 -0.0000
6 H 0.8411 1.0000 0.1589 0.9319 0.9319 -0.0000
7 H 0.8411 1.0000 0.1589 0.9319 0.9319 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9549 B( 0-C , 2-H ) : 0.9432 B( 0-C , 3-H ) : 0.9432
B( 0-C , 4-H ) : 0.9432 B( 1-C , 5-H ) : 0.9432 B( 1-C , 6-H ) : 0.9432
B( 1-C , 7-H ) : 0.9432
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.767 sec
Sum of individual times .... 0.720 sec ( 93.9%)
Fock matrix formation .... 0.716 sec ( 93.4%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.852427711190
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.153 sec (= 0.019 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 31.2 %
SCF iterations ... 0.793 sec (= 0.013 min) 68.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 414 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.8 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.800000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 5.192142 -1.011003 0.000000
H 5.192142 0.505501 -0.875554
H 5.192142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 9.070685442822008 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 9.811726556083650 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 9.811726556083650 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 9.811726556083650 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.800000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 9.070685 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 27.7780517197 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.506e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.84929012 -78.8492901205 0.000902 0.000902 0.000980 0.000091
*** Restarting incremental Fock matrix formation ***
1 -78.84929333 -0.0000032066 0.000316 0.000431 0.000626 0.000070
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 2 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.84929410 Eh -2145.59837 eV
Components:
Nuclear Repulsion : 27.77805172 Eh 755.87922 eV
Electronic Energy : -106.62734581 Eh -2901.47759 eV
One Electron Energy: -159.62311834 Eh -4343.56587 eV
Two Electron Energy: 52.99577253 Eh 1442.08828 eV
Virial components:
Potential Energy : -157.78868949 Eh -4293.64853 eV
Kinetic Energy : 78.93939539 Eh 2148.05015 eV
Virial Ratio : 1.99885860
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.6796e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.5668e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 4.3258e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 1.0422e-04 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.6366e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.263109 -306.4848
1 2.0000 -11.263099 -306.4845
2 2.0000 -0.926290 -25.2056
3 2.0000 -0.924431 -25.1550
4 2.0000 -0.558114 -15.1871
5 2.0000 -0.558114 -15.1871
6 2.0000 -0.557905 -15.1814
7 2.0000 -0.557905 -15.1814
8 2.0000 -0.206815 -5.6277
9 0.0000 -0.071605 -1.9485
10 0.0000 0.260077 7.0771
11 0.0000 0.262077 7.1315
12 0.0000 0.323971 8.8157
13 0.0000 0.323971 8.8157
14 0.0000 0.325441 8.8557
15 0.0000 0.325441 8.8557
16 0.0000 0.734704 19.9923
17 0.0000 0.734704 19.9923
18 0.0000 0.740843 20.1594
19 0.0000 0.740843 20.1594
20 0.0000 0.786725 21.4079
21 0.0000 0.826090 22.4791
22 0.0000 1.139739 31.0139
23 0.0000 1.140760 31.0417
24 0.0000 1.207452 32.8564
25 0.0000 1.207452 32.8564
26 0.0000 1.208219 32.8773
27 0.0000 1.208219 32.8773
28 0.0000 1.236508 33.6471
29 0.0000 1.236582 33.6491
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.476031
1 C : -0.476031
2 H : 0.158677
3 H : 0.158677
4 H : 0.158677
5 H : 0.158677
6 H : 0.158677
7 H : 0.158677
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.426420 s : 3.426420
pz : 1.056443 p : 3.049611
px : 0.936725
py : 1.056443
1 C s : 3.426420 s : 3.426420
pz : 1.056443 p : 3.049611
px : 0.936725
py : 1.056443
2 H s : 0.841323 s : 0.841323
3 H s : 0.841323 s : 0.841323
4 H s : 0.841323 s : 0.841323
5 H s : 0.841323 s : 0.841323
6 H s : 0.841323 s : 0.841323
7 H s : 0.841323 s : 0.841323
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.348018
1 C : -0.348018
2 H : 0.116006
3 H : 0.116006
4 H : 0.116006
5 H : 0.116006
6 H : 0.116006
7 H : 0.116006
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.133911 s : 3.133911
pz : 1.138085 p : 3.214107
px : 0.937937
py : 1.138085
1 C s : 3.133911 s : 3.133911
pz : 1.138085 p : 3.214107
px : 0.937937
py : 1.138085
2 H s : 0.883994 s : 0.883994
3 H s : 0.883994 s : 0.883994
4 H s : 0.883994 s : 0.883994
5 H s : 0.883994 s : 0.883994
6 H s : 0.883994 s : 0.883994
7 H s : 0.883994 s : 0.883994
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4760 6.0000 -0.4760 3.8058 3.8058 -0.0000
1 C 6.4760 6.0000 -0.4760 3.8058 3.8058 -0.0000
2 H 0.8413 1.0000 0.1587 0.9319 0.9319 -0.0000
3 H 0.8413 1.0000 0.1587 0.9319 0.9319 -0.0000
4 H 0.8413 1.0000 0.1587 0.9319 0.9319 -0.0000
5 H 0.8413 1.0000 0.1587 0.9319 0.9319 -0.0000
6 H 0.8413 1.0000 0.1587 0.9319 0.9319 -0.0000
7 H 0.8413 1.0000 0.1587 0.9319 0.9319 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9542 B( 0-C , 2-H ) : 0.9430 B( 0-C , 3-H ) : 0.9430
B( 0-C , 4-H ) : 0.9430 B( 1-C , 5-H ) : 0.9430 B( 1-C , 6-H ) : 0.9430
B( 1-C , 7-H ) : 0.9430
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.749 sec
Sum of individual times .... 0.710 sec ( 94.9%)
Fock matrix formation .... 0.706 sec ( 94.3%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.849294095065
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 0.00000 -0.00000
Nuclear contribution : -0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.131 sec (= 0.019 min)
GTO integral calculation ... 0.355 sec (= 0.006 min) 31.4 %
SCF iterations ... 0.775 sec (= 0.013 min) 68.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 384 msec
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: 6-31G
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
(accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !HF RHF 6-31G
| 2> * int 0 1
| 3> C 0 0 0 0 0 0
| 4> C 1 0 0 4.9 0 0
| 5> H 1 2 0 1.08439 111.200 0
| 6> H 1 2 3 1.08439 111.200 120
| 7> H 1 2 3 1.08439 111.200 -120
| 8> H 2 1 3 1.08439 111.200 180
| 9> H 2 1 6 1.08439 111.200 120
| 10> H 2 1 6 1.08439 111.200 -120
| 11> *
| 12> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
C 4.900000 0.000000 0.000000
H -0.392142 1.011003 0.000000
H -0.392142 -0.505501 -0.875554
H -0.392142 -0.505501 0.875554
H 5.292142 -1.011003 0.000000
H 5.292142 0.505501 -0.875554
H 5.292142 0.505501 0.875554
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
1 C 6.0000 0 12.011 9.259658056214134 0.000000000000000 0.000000000000000
2 H 1.0000 0 1.008 -0.741041113261642 1.910518047532640 0.000000000000000
3 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 -1.654557163551912
4 H 1.0000 0 1.008 -0.741041113261642 -0.955259023766319 1.654557163551912
5 H 1.0000 0 1.008 10.000699169475777 -1.910518047532640 0.000000000000000
6 H 1.0000 0 1.008 10.000699169475777 0.955259023766319 -1.654557163551912
7 H 1.0000 0 1.008 10.000699169475777 0.955259023766320 1.654557163551912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 4.900000 0.000 0.000
H 1 2 0 1.084390 111.200 0.000
H 1 2 3 1.084390 111.200 120.000
H 1 2 3 1.084390 111.200 -120.000
H 2 1 3 1.084390 111.200 180.000
H 2 1 6 1.084390 111.200 120.000
H 2 1 6 1.084390 111.200 -120.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 9.259658 0.000 0.000
H 1 2 0 2.049200 111.200 0.000
H 1 2 3 2.049200 111.200 120.000
H 1 2 3 2.049200 111.200 -120.000
H 2 1 3 2.049200 111.200 180.000
H 2 1 6 2.049200 111.200 120.000
H 2 1 6 2.049200 111.200 -120.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31}
Group 2 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 52
# of primitive gaussian functions ... 68
# of contracted shell ... 22
# of contracted basis functions ... 30
Highest angular momentum ... 1
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 27.6177128636 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Orbital Gradient TolG .... 5.000e-05
Orbital Rotation angle TolX .... 5.000e-05
DIIS Error TolErr .... 1.000e-06
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.506e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input geometry compatible with but different from current geometry
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Schmidt)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -78.84646287 -78.8464628674 0.000827 0.000827 0.000916 0.000083
*** Restarting incremental Fock matrix formation ***
1 -78.84646548 -0.0000026101 0.000284 0.000391 0.000570 0.000065
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 2 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.84646610 Eh -2145.52142 eV
Components:
Nuclear Repulsion : 27.61771286 Eh 751.51617 eV
Electronic Energy : -106.46417896 Eh -2897.03759 eV
One Electron Energy: -159.30288735 Eh -4334.85194 eV
Two Electron Energy: 52.83870839 Eh 1437.81435 eV
Virial components:
Potential Energy : -157.79181076 Eh -4293.73346 eV
Kinetic Energy : 78.94534466 Eh 2148.21204 eV
Virial Ratio : 1.99874751
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.2085e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 3.2330e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.9367e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 9.4103e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 2.3778e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.262675 -306.4730
1 2.0000 -11.262666 -306.4727
2 2.0000 -0.926204 -25.2033
3 2.0000 -0.924471 -25.1561
4 2.0000 -0.558064 -15.1857
5 2.0000 -0.558064 -15.1857
6 2.0000 -0.557888 -15.1809
7 2.0000 -0.557888 -15.1809
8 2.0000 -0.204819 -5.5734
9 0.0000 -0.074044 -2.0148
10 0.0000 0.260174 7.0797
11 0.0000 0.261864 7.1257
12 0.0000 0.324027 8.8172
13 0.0000 0.324027 8.8172
14 0.0000 0.325284 8.8514
15 0.0000 0.325284 8.8514
16 0.0000 0.735267 20.0076
17 0.0000 0.735267 20.0076
18 0.0000 0.740119 20.1397
19 0.0000 0.740119 20.1397
20 0.0000 0.789852 21.4930
21 0.0000 0.822182 22.3727
22 0.0000 1.139715 31.0132
23 0.0000 1.140594 31.0371
24 0.0000 1.207569 32.8596
25 0.0000 1.207569 32.8596
26 0.0000 1.208198 32.8767
27 0.0000 1.208198 32.8767
28 0.0000 1.236526 33.6476
29 0.0000 1.236560 33.6485
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.475543
1 C : -0.475543
2 H : 0.158514
3 H : 0.158514
4 H : 0.158514
5 H : 0.158514
6 H : 0.158514
7 H : 0.158514
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.427103 s : 3.427103
pz : 1.056296 p : 3.048440
px : 0.935847
py : 1.056296
1 C s : 3.427103 s : 3.427103
pz : 1.056296 p : 3.048440
px : 0.935847
py : 1.056296
2 H s : 0.841486 s : 0.841486
3 H s : 0.841486 s : 0.841486
4 H s : 0.841486 s : 0.841486
5 H s : 0.841486 s : 0.841486
6 H s : 0.841486 s : 0.841486
7 H s : 0.841486 s : 0.841486
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.347625
1 C : -0.347625
2 H : 0.115875
3 H : 0.115875
4 H : 0.115875
5 H : 0.115875
6 H : 0.115875
7 H : 0.115875
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 3.134464 s : 3.134464
pz : 1.137944 p : 3.213161
px : 0.937273
py : 1.137944
1 C s : 3.134464 s : 3.134464
pz : 1.137944 p : 3.213161
px : 0.937273
py : 1.137944
2 H s : 0.884125 s : 0.884125
3 H s : 0.884125 s : 0.884125
4 H s : 0.884125 s : 0.884125
5 H s : 0.884125 s : 0.884125
6 H s : 0.884125 s : 0.884125
7 H s : 0.884125 s : 0.884125
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.4755 6.0000 -0.4755 3.8050 3.8050 -0.0000
1 C 6.4755 6.0000 -0.4755 3.8050 3.8050 -0.0000
2 H 0.8415 1.0000 0.1585 0.9318 0.9318 -0.0000
3 H 0.8415 1.0000 0.1585 0.9318 0.9318 -0.0000
4 H 0.8415 1.0000 0.1585 0.9318 0.9318 -0.0000
5 H 0.8415 1.0000 0.1585 0.9318 0.9318 -0.0000
6 H 0.8415 1.0000 0.1585 0.9318 0.9318 -0.0000
7 H 0.8415 1.0000 0.1585 0.9318 0.9318 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 0.9537 B( 0-C , 2-H ) : 0.9428 B( 0-C , 3-H ) : 0.9428
B( 0-C , 4-H ) : 0.9428 B( 1-C , 5-H ) : 0.9428 B( 1-C , 6-H ) : 0.9428
B( 1-C , 7-H ) : 0.9428
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.766 sec
Sum of individual times .... 0.718 sec ( 93.7%)
Fock matrix formation .... 0.713 sec ( 93.1%)
Diagonalization .... 0.001 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.001 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.002 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.846466098399
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 -0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.151 sec (= 0.019 min)
GTO integral calculation ... 0.360 sec (= 0.006 min) 31.2 %
SCF iterations ... 0.792 sec (= 0.013 min) 68.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 407 msec
In [25]:
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.scatter(np.round(np.arange(0.1,5,0.1),2), length_energy2)
Out[25]:
<matplotlib.collections.PathCollection at 0x7fea8c6114e0>
Для дальнейшего фиттинга будем использовать функцию потенциала Морзе.
In [31]:
# morze potential
fitfunc = lambda p, x: p[0] * (1 - np.exp(- p[1] * (x - p[2]))) ** 2 + p[3] # Target function
errfunc = lambda p, x, y: fitfunc(p, x) - y # Error function
x = np.round(np.arange(0.1,5,0.1),2)[3:]
y = length_energy2[3:]
p0 = [1,1,1,1] # Initial guess for the parameters
p1, success = optimize.leastsq(errfunc, p0[:], args=(x,y))
print("Optimized params:", p1)
#Plot it
f, ax = plt.subplots(1,1, figsize=(7, 7))
plt.plot(x, y, "ro", x, fitfunc(p1, x), "r-", c='blue', alpha=0.5)
plt.show()
Optimized params: [-12.61989455 5.10560601 0.29172576 -66.39850245]
Получилось относительно неплохо, если убрать первые три точки.