In [1]:
import pybel
from os import system
In [8]:
from IPython.display import display,Image
In [3]:
pybel.forcefields
Out[3]:
['gaff', 'ghemical', 'mmff94', 'mmff94s', 'uff']
Порфирин¶
Работаю с порфирином
In [4]:
mol=pybel.readstring('smi','C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2')
mol
Out[4]:
In [5]:
mol.addh()
mol
Out[5]:
Функция с вызовом мопака
In [6]:
def mopacer(mol, mask, theory="PM6", excited=False, charge=False, option=''):
command = "export MOPAC_LICENSE='/home/preps/golovin/progs/mopac/'\n"
command+= "OMP_NUM_THREADS=1 /home/preps/golovin/progs/mopac/MOPAC2016.exe"
if type(charge) == int or type(charge) == str:
ch = charge
else:
ch = mol.charge
mop = mol.write(format='mopin', filename='%s.mop' % mask,
opt={'k':'%s PRECISE EF CHARGE=%s %s' % (theory, ch,option)},
overwrite=True)
if excited:
with open('%s.mop' % mask,'a') as mopin:
mopin.write("\ncis c.i.=4 meci oldgeo\n")
system(command+' %s.mop' % mask)
opt = pybel.readfile('mopout','%s.out' % mask)
for c,i in enumerate(opt):
i.write(format='pdb', filename='%s_%d.pdb' % (mask,c), overwrite=True)
Генерация исходной 3Д структуры бабелем
In [7]:
porphy = 'C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2'
mol = pybel.readstring('smi',porphy)
mol.addh()
mol.make3D(steps=500,forcefield='mmff94') # mmff94 работает в разы лучше gaff и ghemical
mol.localopt(steps=500,forcefield='mmff94')
mol.write(format="pdb", filename='porphy.pdb', overwrite=True)
Посмотрим на нее
In [10]:
display(Image('./porphy.png'))
Почти успех, молекула плоская на три четверти (если выставить 1000+ шагов, то и мопак не понадобится, но так не интересно).
In [11]:
mopacer(mol, "porphy_PM6", theory="PM6")
In [12]:
display(Image("./porphy_PM6.png"))
Теперь молекула совсем плоская
In [13]:
mopacer(mol, "porphy_AM1", theory="AM1")
In [14]:
display(Image("./porphy_AM1.png"))
А вот AM1 не удалось показать хороший результат
Посмотрим энергии возбужденных состояний для PM6
In [15]:
mopacer(mol, "porphy_PM6_E", theory="PM6", excited=True)
Нужные строчки в файлах выдачи выглядят так:
In [16]:
wl = lambda E: 1.2398 / E * 1000 # 1.2398 = Planck's * speed of light, final wave in nm
In [17]:
pm6_E = [1.764813, 2.169367, 2.324526, 2.691539, 3.088852, 3.141241, 3.756482, 3.765523]
In [18]:
pm6_wl = list(map(wl, pm6_E))
In [19]:
print 'state\tPM6 wave length, nm'
for c in range(len(pm6_wl)):
print '%s\t%.2f' % (c+2,pm6_wl[c])
state PM6 wave length, nm 2 702.51 3 571.50 4 533.36 5 460.63 6 401.38 7 394.68 8 330.04 9 329.25
Тиминовый димер¶
In [20]:
! wget http://kodomo.fbb.msu.ru/FBB/year_08/term6/td.pdb
--2017-05-26 11:29:16-- http://kodomo.fbb.msu.ru/FBB/year_08/term6/td.pdb Resolving kodomo.fbb.msu.ru... 192.168.180.1 Connecting to kodomo.fbb.msu.ru|192.168.180.1|:80... connected. HTTP request sent, awaiting response... 200 OK Length: 2010 (2.0K) [chemical/x-pdb] Saving to: `td.pdb.1' 100%[======================================>] 2,010 --.-K/s in 0s 2017-05-26 11:29:16 (195 MB/s) - `td.pdb.1' saved [2010/2010]
In [21]:
display(Image('td.png'))
In [22]:
td = pybel.readfile('pdb', 'td.pdb').next()
td.localopt(steps=5000,forcefield='gaff')
In [23]:
mopacer(td, "td_0", theory="PM6", charge=0, option='XYZ')
In [24]:
display(Image('td_0.png'))
In [25]:
td_1 = pybel.readfile('pdb', 'td_0_0.pdb').next()
mopacer(td_1, "td_1", theory="PM6", charge='+2',option='XYZ')
In [26]:
display(Image('td_1.png'))
Видим, что порвалась одна связь — атомы C, ставшие неспаренными, теперь карбокатионы -[CH+]-
In [27]:
td_2 = pybel.readfile('pdb', 'td_1_0.pdb').next()
mopacer(td_2, "td_2", theory="PM6", charge=0, option='XYZ')
In [28]:
display(Image('td_2.png'))
Нам удалось вернуть димер в исходное состояние отдельных тиминов. Посмотрим на энергии:
Исходное состояние (димер) -3273.57888 eV
Ионизированное состояние -3253.90539 eV
Итоговое состояние (мономеры) -3273.70604 eV
Ионизированное состояние является переходным, ему соответствует локальный максимум энергии. Когда мы сообщили системе достаточно энергии для того, чтобы в него перейти, система затем свалилась в локальный минимумом с меньшим базовым уровнем энергии — в итоговое состояние.
Квантово-химические вычисления¶
In [29]:
azu = "C1=CC=C2C=CC=C2C=C1"
nph = "C1=CC=C2C=CC=CC2=C1"
In [54]:
def orcanize(smi, mask, field):
mol = pybel.readstring('smi',smi)
mol.addh()
mol.make3D(steps=2000,forcefield=field)
mol.write(format="pdb", filename='%s.pdb' % mask, overwrite=True)
mopacer(mol, "%s_opt" % mask, theory="PM6")
opt = pybel.readfile('pdb', '%s_opt_0.pdb' % mask).next()
for t in ('!HF RHF 6-31G','!DFT RHF 6-31G'):
run = t.split(' ')[0][1:]
mop=opt.write(format='orcainp',opt={'k':'%s' % t},
filename='%s_%s.oinp' % (mask,run), overwrite=True)
with open('%s_%s.oinp' % (mask,run),'r') as oinp:
olines = oinp.readlines()
with open('%s_%s.oinp' % (mask,run),'w') as oinp:
for line in olines:
if line[0] == '!':
oinp.write(t+'\n')
else:
oinp.write(line)
In [55]:
orcanize(azu, 'azu', 'mmff94')
Посмотрим. Красным - результат бабеля, белым - после мопака. Азулен в порядке
In [60]:
display(Image('azu.png'))
In [56]:
orcanize(nph, 'nph', 'mmff94')
А вот нафталин очень хочет быть азуленом
In [61]:
display(Image('nph.png'))
Хотя по SMILES он, несомненно, нафталин
In [40]:
mol = pybel.readstring('smi',nph)
mol
Out[40]:
Оказалось, что в этом случае GAFF справляется лучше
In [57]:
orcanize(nph, 'nph', 'gaff')
In [63]:
display(Image('nph_norm.png'))
Запустим расчет энергии
In [58]:
! /srv/databases/orca/orca azu_DFT.oinp
*****************
* 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 = azu_DFT.oinp
| 1> # ORCA input file
| 2> # azu_opt_0.pdb
| 3> !DFT RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.12000 -0.14500 -0.15900
| 6> C 1.23500 -0.14500 -0.15900
| 7> C 2.13900 0.97200 -0.15900
| 8> C 1.82800 2.28700 -0.15700
| 9> C 2.80800 3.38700 -0.15700
| 10> C 2.13100 4.57200 -0.15400
| 11> C 0.69600 4.31000 -0.15300
| 12> C 0.49100 2.95000 -0.15500
| 13> C -0.78200 2.29000 -0.15600
| 14> C -1.03900 0.96100 -0.15800
| 15> H -0.61900 -1.12700 -0.16000
| 16> H 1.73900 -1.12300 -0.16000
| 17> H 3.20400 0.69600 -0.16100
| 18> H 3.86800 3.23100 -0.15800
| 19> H 2.54800 5.56300 -0.15200
| 20> H -0.04700 5.08300 -0.15100
| 21> H -1.64100 2.97800 -0.15500
| 22> H -2.09600 0.65500 -0.15800
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.120000 -0.145000 -0.159000
C 1.235000 -0.145000 -0.159000
C 2.139000 0.972000 -0.159000
C 1.828000 2.287000 -0.157000
C 2.808000 3.387000 -0.157000
C 2.131000 4.572000 -0.154000
C 0.696000 4.310000 -0.153000
C 0.491000 2.950000 -0.155000
C -0.782000 2.290000 -0.156000
C -1.039000 0.961000 -0.158000
H -0.619000 -1.127000 -0.160000
H 1.739000 -1.123000 -0.160000
H 3.204000 0.696000 -0.161000
H 3.868000 3.231000 -0.158000
H 2.548000 5.563000 -0.152000
H -0.047000 5.083000 -0.151000
H -1.641000 2.978000 -0.155000
H -2.096000 0.655000 -0.158000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.226767136070550 -0.274010289418581 -0.300466455293479
1 C 6.0000 0 12.011 2.333811775392746 -0.274010289418581 -0.300466455293479
2 C 6.0000 0 12.011 4.042124200457557 1.836813802171457 -0.300466455293479
3 C 6.0000 0 12.011 3.454419372808048 4.321803668277902 -0.296687003025636
4 C 6.0000 0 12.011 5.306350984050875 6.400502415591279 -0.296687003025636
5 C 6.0000 0 12.011 4.027006391386187 8.639827884287962 -0.291017824623873
6 C 6.0000 0 12.011 1.315249389209191 8.144719637200595 -0.289128098489952
7 C 6.0000 0 12.011 0.927855531755335 5.574692095067693 -0.292907550757794
8 C 6.0000 0 12.011 -1.477765836726419 4.327472846679666 -0.294797276891715
9 C 6.0000 0 12.011 -1.963425453144180 1.816026814698323 -0.298576729159558
10 H 1.0000 0 1.008 -1.169740476897255 -2.129721352929251 -0.302356181427400
11 H 1.0000 0 1.008 3.286233746889057 -2.122162448393566 -0.302356181427400
12 H 1.0000 0 1.008 6.054682533083691 1.315249389209191 -0.304245907561322
13 H 1.0000 0 1.008 7.309460686007402 6.105705138699564 -0.298576729159558
14 H 1.0000 0 1.008 4.815022189231350 10.512546483003922 -0.287238372356030
15 H 1.0000 0 1.008 -0.088817128294299 9.605477938721723 -0.285348646222109
16 H 1.0000 0 1.008 -3.101040585764774 5.627604426817488 -0.292907550757794
17 H 1.0000 0 1.008 -3.960865976698944 1.237770617718420 -0.298576729159558
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.355000 0.000 0.000
C 2 1 0 1.436978 128.984 0.000
C 3 2 1 1.351277 127.710 0.107
C 4 3 2 1.473228 124.996 179.994
C 5 4 3 1.364757 108.562 180.029
C 6 5 4 1.458722 109.393 359.955
C 7 6 5 1.375365 108.919 0.000
C 8 7 6 1.433921 125.977 180.059
C 9 8 7 1.353623 128.350 179.998
H 1 2 3 1.101511 116.937 179.942
H 2 1 3 1.100228 117.264 180.059
H 3 2 1 1.100184 114.455 180.114
H 5 4 3 1.071418 123.326 359.960
H 6 5 4 1.075162 127.440 179.920
H 7 6 5 1.072186 123.519 180.018
H 9 8 7 1.100557 113.903 0.000
H 10 9 8 1.100402 117.090 179.973
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.560579 0.000 0.000
C 2 1 0 2.715494 128.984 0.000
C 3 2 1 2.553544 127.710 0.107
C 4 3 2 2.783997 124.996 179.994
C 5 4 3 2.579018 108.562 180.029
C 6 5 4 2.756585 109.393 359.955
C 7 6 5 2.599063 108.919 0.000
C 8 7 6 2.709718 125.977 180.059
C 9 8 7 2.557976 128.350 179.998
H 1 2 3 2.081554 116.937 179.942
H 2 1 3 2.079129 117.264 180.059
H 3 2 1 2.079047 114.455 180.114
H 5 4 3 2.024687 123.326 359.960
H 6 5 4 2.031762 127.440 179.920
H 7 6 5 2.026137 123.519 180.018
H 9 8 7 2.079752 113.903 0.000
H 10 9 8 2.079459 117.090 179.973
---------------------
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 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
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 ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... Slater
X-Alpha parameter XAlpha .... 0.666667
Correlation Functional Correlation .... VWN-5
Gradients option PostSCFGGA .... off
General Settings:
Integral files IntName .... azu_DFT.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 452.5738536610 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 ... 1.017e-03
Time for diagonalization ... 0.004 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 ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 22912 ( 0.0 sec)
# of grid points (after weights+screening) ... 21070 ( 0.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.5 sec
Total number of grid points ... 21070
Total number of batches ... 338
Average number of points per batch ... 62
Average number of grid points per atom ... 1171
Average number of shells per batch ... 45.33 (68.68%)
Average number of basis functions per batch ... 78.16 (73.74%)
Average number of large shells per batch ... 34.40 (75.89%)
Average number of large basis fcns per batch ... 61.04 (78.10%)
Maximum spatial batch extension ... 17.22, 20.43, 25.60 au
Average spatial batch extension ... 3.48, 3.55, 5.10 au
Time for grid setup = 0.652 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Setting up the integral package ... done
Initializing the effective Hamiltonian ... done
Starting the Coulomb interaction ... done ( 0.4 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 68.000593283
EX = -48.401484389
EC = -4.313304609
EX+EC = -52.714788999
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.6 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -382.0224362634 0.000000000000 0.04853056 0.00354188 0.1257433 0.7000
1 -382.1025692183 -0.080132954936 0.03852202 0.00273902 0.0607494 0.7000
***Turning on DIIS***
2 -382.1347115091 -0.032142290775 0.06587940 0.00443282 0.0251351 0.0000
3 -382.1752059102 -0.040494401066 0.03190857 0.00220899 0.0440095 0.0000
4 -382.1909364395 -0.015730529344 0.01200795 0.00061796 0.0113605 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 -382.19188632 -0.0009498759 0.001373 0.001373 0.003410 0.000214
*** Restarting incremental Fock matrix formation ***
6 -382.19198493 -0.0000986112 0.000361 0.002366 0.002225 0.000142
7 -382.19198763 -0.0000027020 0.000316 0.001137 0.001004 0.000065
8 -382.19199001 -0.0000023782 0.000334 0.000878 0.001046 0.000061
9 -382.19198853 0.0000014725 0.000349 0.000782 0.000671 0.000038
10 -382.19199173 -0.0000031966 0.000138 0.000610 0.000594 0.000035
11 -382.19199067 0.0000010637 0.000241 0.000437 0.000390 0.000023
12 -382.19199215 -0.0000014851 0.000024 0.000216 0.000129 0.000011
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
Setting up the final grid:
General Integration Accuracy IntAcc ... 4.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-302
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 89272 ( 0.1 sec)
# of grid points (after weights+screening) ... 80930 ( 0.6 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.4 sec
Reduced shell lists constructed in 2.1 sec
Total number of grid points ... 80930
Total number of batches ... 1273
Average number of points per batch ... 63
Average number of grid points per atom ... 4496
Average number of shells per batch ... 41.05 (62.20%)
Average number of basis functions per batch ... 71.25 (67.22%)
Average number of large shells per batch ... 30.32 (73.85%)
Average number of large basis fcns per batch ... 54.22 (76.10%)
Maximum spatial batch extension ... 18.65, 17.95, 23.20 au
Average spatial batch extension ... 2.39, 2.40, 2.89 au
Final grid set up in 2.9 sec
Final integration ... done ( 1.4 sec)
Change in XC energy ... -0.001524162
Integrated number of electrons ... 67.999916685
Previous integrated no of electrons ... 67.999684781
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -382.19351624 Eh -10400.01430 eV
Components:
Nuclear Repulsion : 452.57385366 Eh 12315.16065 eV
Electronic Energy : -834.76736990 Eh -22715.17495 eV
One Electron Energy: -1415.84893470 Eh -38527.20820 eV
Two Electron Energy: 581.08156480 Eh 15812.03325 eV
Virial components:
Potential Energy : -764.93735624 Eh -20815.00368 eV
Kinetic Energy : 382.74384000 Eh 10414.98937 eV
Virial Ratio : 1.99856216
DFT components:
N(Alpha) : 33.999958342670 electrons
N(Beta) : 33.999958342670 electrons
N(Total) : 67.999916685339 electrons
E(X) : -49.228762467296 Eh
E(C) : -4.367629012874 Eh
E(XC) : -53.596391480170 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.5603e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 9.6150e-05 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.2823e-06 Tolerance : 1.0000e-06
Last Orbital Gradient ... 5.2826e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.2586e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (azu_DFT.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (azu_DFT.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (azu_DFT.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.800447 -266.6837
1 2.0000 -9.797338 -266.5991
2 2.0000 -9.795995 -266.5626
3 2.0000 -9.793515 -266.4951
4 2.0000 -9.790946 -266.4252
5 2.0000 -9.787529 -266.3322
6 2.0000 -9.786546 -266.3055
7 2.0000 -9.776079 -266.0206
8 2.0000 -9.766930 -265.7717
9 2.0000 -9.764677 -265.7104
10 2.0000 -0.791636 -21.5415
11 2.0000 -0.744604 -20.2617
12 2.0000 -0.710026 -19.3208
13 2.0000 -0.665233 -18.1019
14 2.0000 -0.632536 -17.2122
15 2.0000 -0.581165 -15.8143
16 2.0000 -0.552330 -15.0297
17 2.0000 -0.496536 -13.5114
18 2.0000 -0.491963 -13.3870
19 2.0000 -0.461244 -12.5511
20 2.0000 -0.442643 -12.0449
21 2.0000 -0.404774 -11.0145
22 2.0000 -0.404207 -10.9990
23 2.0000 -0.363104 -9.8806
24 2.0000 -0.350468 -9.5367
25 2.0000 -0.347581 -9.4582
26 2.0000 -0.335478 -9.1288
27 2.0000 -0.321826 -8.7573
28 2.0000 -0.311039 -8.4638
29 2.0000 -0.298026 -8.1097
30 2.0000 -0.286352 -7.7920
31 2.0000 -0.272517 -7.4156
32 2.0000 -0.215014 -5.8508
33 2.0000 -0.174692 -4.7536
34 0.0000 -0.095070 -2.5870
35 0.0000 -0.061930 -1.6852
36 0.0000 0.043451 1.1823
37 0.0000 0.046412 1.2629
38 0.0000 0.079862 2.1732
39 0.0000 0.082790 2.2528
40 0.0000 0.101667 2.7665
41 0.0000 0.107929 2.9369
42 0.0000 0.119151 3.2423
43 0.0000 0.135726 3.6933
44 0.0000 0.147760 4.0207
45 0.0000 0.165263 4.4970
46 0.0000 0.168567 4.5869
47 0.0000 0.180799 4.9198
48 0.0000 0.222728 6.0607
49 0.0000 0.232187 6.3181
50 0.0000 0.274511 7.4698
51 0.0000 0.294877 8.0240
52 0.0000 0.326589 8.8869
53 0.0000 0.347282 9.4500
54 0.0000 0.380988 10.3672
55 0.0000 0.401446 10.9239
56 0.0000 0.408617 11.1190
57 0.0000 0.446983 12.1630
58 0.0000 0.467251 12.7145
59 0.0000 0.500050 13.6070
60 0.0000 0.503575 13.7030
61 0.0000 0.516995 14.0682
62 0.0000 0.526628 14.3303
63 0.0000 0.542782 14.7698
64 0.0000 0.556802 15.1513
65 0.0000 0.562190 15.2980
66 0.0000 0.568194 15.4613
67 0.0000 0.577831 15.7236
68 0.0000 0.597949 16.2710
69 0.0000 0.618668 16.8348
70 0.0000 0.618750 16.8370
71 0.0000 0.628699 17.1078
72 0.0000 0.637001 17.3337
73 0.0000 0.638885 17.3849
74 0.0000 0.648243 17.6396
75 0.0000 0.667848 18.1731
76 0.0000 0.686461 18.6796
77 0.0000 0.743927 20.2433
78 0.0000 0.777719 21.1628
79 0.0000 0.786669 21.4063
80 0.0000 0.809379 22.0243
81 0.0000 0.820769 22.3343
82 0.0000 0.823391 22.4056
83 0.0000 0.846435 23.0327
84 0.0000 0.851270 23.1642
85 0.0000 0.860949 23.4276
86 0.0000 0.882240 24.0070
87 0.0000 0.902176 24.5494
88 0.0000 0.938646 25.5419
89 0.0000 0.995167 27.0799
90 0.0000 0.997582 27.1456
91 0.0000 1.010594 27.4997
92 0.0000 1.024252 27.8713
93 0.0000 1.058798 28.8113
94 0.0000 1.069241 29.0955
95 0.0000 1.153969 31.4011
96 0.0000 1.178338 32.0642
97 0.0000 1.191214 32.4146
98 0.0000 1.282441 34.8970
99 0.0000 1.327646 36.1271
100 0.0000 1.357752 36.9463
101 0.0000 1.382127 37.6096
102 0.0000 1.458664 39.6923
103 0.0000 1.578539 42.9542
104 0.0000 1.611827 43.8600
105 0.0000 1.702528 46.3281
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.116864
1 C : -0.152947
2 C : -0.192061
3 C : 0.029392
4 C : -0.144496
5 C : -0.173674
6 C : -0.207370
7 C : 0.076928
8 C : -0.131013
9 C : -0.169131
10 H : 0.148443
11 H : 0.142938
12 H : 0.156020
13 H : 0.146998
14 H : 0.146316
15 H : 0.143343
16 H : 0.153996
17 H : 0.143181
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.168137 s : 3.168137
pz : 0.962309 p : 2.948727
px : 0.969925
py : 1.016493
1 C s : 3.168159 s : 3.168159
pz : 1.019251 p : 2.984788
px : 0.943538
py : 1.021999
2 C s : 3.184712 s : 3.184712
pz : 0.953041 p : 3.007350
px : 1.019627
py : 1.034681
3 C s : 3.118005 s : 3.118005
pz : 0.964025 p : 2.852603
px : 0.913219
py : 0.975360
4 C s : 3.162516 s : 3.162516
pz : 1.065756 p : 2.981980
px : 0.968348
py : 0.947875
5 C s : 3.221230 s : 3.221230
pz : 0.984725 p : 2.952444
px : 0.959598
py : 1.008121
6 C s : 3.194034 s : 3.194034
pz : 1.066388 p : 3.013335
px : 0.958193
py : 0.988755
7 C s : 3.088497 s : 3.088497
pz : 1.002302 p : 2.834575
px : 0.896851
py : 0.935423
8 C s : 3.153665 s : 3.153665
pz : 0.951898 p : 2.977349
px : 1.026268
py : 0.999182
9 C s : 3.168170 s : 3.168170
pz : 1.030304 p : 3.000961
px : 1.024571
py : 0.946087
10 H s : 0.851557 s : 0.851557
11 H s : 0.857062 s : 0.857062
12 H s : 0.843980 s : 0.843980
13 H s : 0.853002 s : 0.853002
14 H s : 0.853684 s : 0.853684
15 H s : 0.856657 s : 0.856657
16 H s : 0.846004 s : 0.846004
17 H s : 0.856819 s : 0.856819
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.102170
1 C : -0.144798
2 C : -0.088834
3 C : -0.005181
4 C : -0.168819
5 C : -0.117346
6 C : -0.172334
7 C : -0.028586
8 C : -0.086051
9 C : -0.153494
10 H : 0.135356
11 H : 0.133083
12 H : 0.138636
13 H : 0.129774
14 H : 0.130696
15 H : 0.129219
16 H : 0.137940
17 H : 0.132908
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.939999 s : 2.939999
pz : 0.961171 p : 3.162171
px : 1.103928
py : 1.097072
1 C s : 2.934505 s : 2.934505
pz : 1.020130 p : 3.210293
px : 1.098566
py : 1.091596
2 C s : 2.938366 s : 2.938366
pz : 0.947020 p : 3.150468
px : 1.104233
py : 1.099215
3 C s : 2.906061 s : 2.906061
pz : 0.965215 p : 3.099120
px : 1.051301
py : 1.082604
4 C s : 2.943840 s : 2.943840
pz : 1.069824 p : 3.224979
px : 1.096125
py : 1.059029
5 C s : 2.951711 s : 2.951711
pz : 0.981522 p : 3.165634
px : 1.072135
py : 1.111977
6 C s : 2.943952 s : 2.943952
pz : 1.070952 p : 3.228382
px : 1.073853
py : 1.083578
7 C s : 2.897034 s : 2.897034
pz : 1.005326 p : 3.131552
px : 1.049849
py : 1.076377
8 C s : 2.936923 s : 2.936923
pz : 0.947794 p : 3.149128
px : 1.096290
py : 1.105044
9 C s : 2.932955 s : 2.932955
pz : 1.031048 p : 3.220539
px : 1.096670
py : 1.092821
10 H s : 0.864644 s : 0.864644
11 H s : 0.866917 s : 0.866917
12 H s : 0.861364 s : 0.861364
13 H s : 0.870226 s : 0.870226
14 H s : 0.869304 s : 0.869304
15 H s : 0.870781 s : 0.870781
16 H s : 0.862060 s : 0.862060
17 H s : 0.867092 s : 0.867092
*****************************
* 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 6.1169 6.0000 -0.1169 3.9460 3.9460 -0.0000
1 C 6.1529 6.0000 -0.1529 3.9568 3.9568 -0.0000
2 C 6.1921 6.0000 -0.1921 3.9327 3.9327 0.0000
3 C 5.9706 6.0000 0.0294 4.1086 4.1086 0.0000
4 C 6.1445 6.0000 -0.1445 3.8487 3.8487 0.0000
5 C 6.1737 6.0000 -0.1737 3.9269 3.9269 0.0000
6 C 6.2074 6.0000 -0.2074 3.8709 3.8709 -0.0000
7 C 5.9231 6.0000 0.0769 4.0348 4.0348 -0.0000
8 C 6.1310 6.0000 -0.1310 3.9367 3.9367 -0.0000
9 C 6.1691 6.0000 -0.1691 3.9611 3.9611 -0.0000
10 H 0.8516 1.0000 0.1484 0.9362 0.9362 -0.0000
11 H 0.8571 1.0000 0.1429 0.9388 0.9388 0.0000
12 H 0.8440 1.0000 0.1560 0.9341 0.9341 0.0000
13 H 0.8530 1.0000 0.1470 0.9341 0.9341 -0.0000
14 H 0.8537 1.0000 0.1463 0.9364 0.9364 0.0000
15 H 0.8567 1.0000 0.1433 0.9372 0.9372 0.0000
16 H 0.8460 1.0000 0.1540 0.9325 0.9325 0.0000
17 H 0.8568 1.0000 0.1432 0.9387 0.9387 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 1.5884 B( 0-C , 9-C ) : 1.3140 B( 0-C , 10-H ) : 0.9119
B( 1-C , 2-C ) : 1.2816 B( 1-C , 11-H ) : 0.9098 B( 2-C , 3-C ) : 1.5809
B( 2-C , 12-H ) : 0.9041 B( 3-C , 4-C ) : 1.2169 B( 3-C , 7-C ) : 1.1138
B( 4-C , 5-C ) : 1.5301 B( 4-C , 13-H ) : 0.9204 B( 5-C , 6-C ) : 1.2553
B( 5-C , 14-H ) : 0.9217 B( 6-C , 7-C ) : 1.4689 B( 6-C , 15-H ) : 0.9213
B( 7-C , 8-C ) : 1.3155 B( 8-C , 9-C ) : 1.5533 B( 8-C , 16-H ) : 0.9052
B( 9-C , 17-H ) : 0.9097
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 17 sec
Total time .... 77.180 sec
Sum of individual times .... 79.415 sec (102.9%)
Fock matrix formation .... 74.182 sec ( 96.1%)
Coulomb formation .... 67.443 sec ( 90.9% of F)
XC integration .... 6.498 sec ( 8.8% of F)
Basis function eval. .... 4.073 sec ( 62.7% of XC)
Density eval. .... 1.056 sec ( 16.3% of XC)
XC-Functional eval. .... 0.339 sec ( 5.2% of XC)
XC-Potential eval. .... 0.825 sec ( 12.7% of XC)
Diagonalization .... 0.029 sec ( 0.0%)
Density matrix formation .... 0.006 sec ( 0.0%)
Population analysis .... 0.009 sec ( 0.0%)
Initial guess .... 1.627 sec ( 2.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.010 sec ( 0.0%)
SOSCF solution .... 0.027 sec ( 0.0%)
Grid generation .... 3.526 sec ( 4.6%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -382.193516238319
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... azu_DFT.oinp.gbw
Electron density file ... azu_DFT.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.36505 0.66658 0.00096
Nuclear contribution : -0.48670 -1.05076 -0.00123
-----------------------------------------
Total Dipole Moment : -0.12165 -0.38418 -0.00027
-----------------------------------------
Magnitude (a.u.) : 0.40298
Magnitude (Debye) : 1.02429
Timings for individual modules:
Sum of individual times ... 79.493 sec (= 1.325 min)
GTO integral calculation ... 0.639 sec (= 0.011 min) 0.8 %
SCF iterations ... 78.854 sec (= 1.314 min) 99.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 19 seconds 839 msec
In [64]:
! /srv/databases/orca/orca azu_HF.oinp
*****************
* 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 = azu_HF.oinp
| 1> # ORCA input file
| 2> # azu_opt_0.pdb
| 3> !HF RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.12000 -0.14500 -0.15900
| 6> C 1.23500 -0.14500 -0.15900
| 7> C 2.13900 0.97200 -0.15900
| 8> C 1.82800 2.28700 -0.15700
| 9> C 2.80800 3.38700 -0.15700
| 10> C 2.13100 4.57200 -0.15400
| 11> C 0.69600 4.31000 -0.15300
| 12> C 0.49100 2.95000 -0.15500
| 13> C -0.78200 2.29000 -0.15600
| 14> C -1.03900 0.96100 -0.15800
| 15> H -0.61900 -1.12700 -0.16000
| 16> H 1.73900 -1.12300 -0.16000
| 17> H 3.20400 0.69600 -0.16100
| 18> H 3.86800 3.23100 -0.15800
| 19> H 2.54800 5.56300 -0.15200
| 20> H -0.04700 5.08300 -0.15100
| 21> H -1.64100 2.97800 -0.15500
| 22> H -2.09600 0.65500 -0.15800
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.120000 -0.145000 -0.159000
C 1.235000 -0.145000 -0.159000
C 2.139000 0.972000 -0.159000
C 1.828000 2.287000 -0.157000
C 2.808000 3.387000 -0.157000
C 2.131000 4.572000 -0.154000
C 0.696000 4.310000 -0.153000
C 0.491000 2.950000 -0.155000
C -0.782000 2.290000 -0.156000
C -1.039000 0.961000 -0.158000
H -0.619000 -1.127000 -0.160000
H 1.739000 -1.123000 -0.160000
H 3.204000 0.696000 -0.161000
H 3.868000 3.231000 -0.158000
H 2.548000 5.563000 -0.152000
H -0.047000 5.083000 -0.151000
H -1.641000 2.978000 -0.155000
H -2.096000 0.655000 -0.158000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.226767136070550 -0.274010289418581 -0.300466455293479
1 C 6.0000 0 12.011 2.333811775392746 -0.274010289418581 -0.300466455293479
2 C 6.0000 0 12.011 4.042124200457557 1.836813802171457 -0.300466455293479
3 C 6.0000 0 12.011 3.454419372808048 4.321803668277902 -0.296687003025636
4 C 6.0000 0 12.011 5.306350984050875 6.400502415591279 -0.296687003025636
5 C 6.0000 0 12.011 4.027006391386187 8.639827884287962 -0.291017824623873
6 C 6.0000 0 12.011 1.315249389209191 8.144719637200595 -0.289128098489952
7 C 6.0000 0 12.011 0.927855531755335 5.574692095067693 -0.292907550757794
8 C 6.0000 0 12.011 -1.477765836726419 4.327472846679666 -0.294797276891715
9 C 6.0000 0 12.011 -1.963425453144180 1.816026814698323 -0.298576729159558
10 H 1.0000 0 1.008 -1.169740476897255 -2.129721352929251 -0.302356181427400
11 H 1.0000 0 1.008 3.286233746889057 -2.122162448393566 -0.302356181427400
12 H 1.0000 0 1.008 6.054682533083691 1.315249389209191 -0.304245907561322
13 H 1.0000 0 1.008 7.309460686007402 6.105705138699564 -0.298576729159558
14 H 1.0000 0 1.008 4.815022189231350 10.512546483003922 -0.287238372356030
15 H 1.0000 0 1.008 -0.088817128294299 9.605477938721723 -0.285348646222109
16 H 1.0000 0 1.008 -3.101040585764774 5.627604426817488 -0.292907550757794
17 H 1.0000 0 1.008 -3.960865976698944 1.237770617718420 -0.298576729159558
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.355000 0.000 0.000
C 2 1 0 1.436978 128.984 0.000
C 3 2 1 1.351277 127.710 0.107
C 4 3 2 1.473228 124.996 179.994
C 5 4 3 1.364757 108.562 180.029
C 6 5 4 1.458722 109.393 359.955
C 7 6 5 1.375365 108.919 0.000
C 8 7 6 1.433921 125.977 180.059
C 9 8 7 1.353623 128.350 179.998
H 1 2 3 1.101511 116.937 179.942
H 2 1 3 1.100228 117.264 180.059
H 3 2 1 1.100184 114.455 180.114
H 5 4 3 1.071418 123.326 359.960
H 6 5 4 1.075162 127.440 179.920
H 7 6 5 1.072186 123.519 180.018
H 9 8 7 1.100557 113.903 0.000
H 10 9 8 1.100402 117.090 179.973
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.560579 0.000 0.000
C 2 1 0 2.715494 128.984 0.000
C 3 2 1 2.553544 127.710 0.107
C 4 3 2 2.783997 124.996 179.994
C 5 4 3 2.579018 108.562 180.029
C 6 5 4 2.756585 109.393 359.955
C 7 6 5 2.599063 108.919 0.000
C 8 7 6 2.709718 125.977 180.059
C 9 8 7 2.557976 128.350 179.998
H 1 2 3 2.081554 116.937 179.942
H 2 1 3 2.079129 117.264 180.059
H 3 2 1 2.079047 114.455 180.114
H 5 4 3 2.024687 123.326 359.960
H 6 5 4 2.031762 127.440 179.920
H 7 6 5 2.026137 123.519 180.018
H 9 8 7 2.079752 113.903 0.000
H 10 9 8 2.079459 117.090 179.973
---------------------
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 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
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 ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... azu_HF.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 452.5738536610 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 ... 1.017e-03
Time for diagonalization ... 0.004 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 ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 22912 ( 0.0 sec)
# of grid points (after weights+screening) ... 21070 ( 0.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.5 sec
Total number of grid points ... 21070
Total number of batches ... 338
Average number of points per batch ... 62
Average number of grid points per atom ... 1171
Average number of shells per batch ... 45.33 (68.68%)
Average number of basis functions per batch ... 78.16 (73.74%)
Average number of large shells per batch ... 34.40 (75.89%)
Average number of large basis fcns per batch ... 61.04 (78.10%)
Maximum spatial batch extension ... 17.22, 20.43, 25.60 au
Average spatial batch extension ... 3.48, 3.55, 5.10 au
Time for grid setup = 0.652 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Setting up the integral package ... done
Initializing the effective Hamiltonian ... done
Starting the Coulomb interaction ... done ( 0.4 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.6 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -382.8343983690 0.000000000000 0.04349974 0.00401782 0.1543355 0.7000
1 -382.9374825050 -0.103084136010 0.03511233 0.00318405 0.1016986 0.7000
***Turning on DIIS***
2 -383.0034708724 -0.065988367430 0.07913169 0.00764219 0.0642380 0.0000
3 -382.6544647464 0.349006125955 0.02255397 0.00171465 0.0240079 0.0000
4 -383.1068508723 -0.452386125828 0.00632325 0.00058097 0.0033683 0.0000
5 -383.1325767254 -0.025725853108 0.00282200 0.00025742 0.0024462 0.0000
6 -383.1375861988 -0.005009473388 0.00261442 0.00017731 0.0017545 0.0000
7 -383.1392895333 -0.001703334529 0.00256987 0.00014713 0.0011374 0.0000
8 -383.1424890392 -0.003199505891 0.00367099 0.00020507 0.0008534 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
9 -383.14115229 0.0013367489 0.001121 0.001121 0.001000 0.000066
*** Restarting incremental Fock matrix formation ***
10 -383.14189299 -0.0007407006 0.000176 0.000549 0.000216 0.000012
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -383.14189352 Eh -10425.82096 eV
Components:
Nuclear Repulsion : 452.57385366 Eh 12315.16065 eV
Electronic Energy : -835.71574718 Eh -22740.98161 eV
One Electron Energy: -1414.05235632 Eh -38478.32082 eV
Two Electron Energy: 578.33660914 Eh 15737.33921 eV
Virial components:
Potential Energy : -766.35081409 Eh -20853.46582 eV
Kinetic Energy : 383.20892057 Eh 10427.64486 eV
Virial Ratio : 1.99982509
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.2529e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.5140e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 2.1281e-05 Tolerance : 1.0000e-06
Last Orbital Gradient ... 9.1655e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 9.0234e-04 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (azu_HF.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (azu_HF.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (azu_HF.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.268193 -306.6231
1 2.0000 -11.262540 -306.4693
2 2.0000 -11.261400 -306.4383
3 2.0000 -11.250698 -306.1470
4 2.0000 -11.250111 -306.1311
5 2.0000 -11.247182 -306.0514
6 2.0000 -11.245054 -305.9935
7 2.0000 -11.231289 -305.6189
8 2.0000 -11.219974 -305.3110
9 2.0000 -11.218446 -305.2694
10 2.0000 -1.172632 -31.9089
11 2.0000 -1.111450 -30.2441
12 2.0000 -1.067969 -29.0609
13 2.0000 -1.003799 -27.3148
14 2.0000 -0.959801 -26.1175
15 2.0000 -0.878450 -23.9038
16 2.0000 -0.842003 -22.9121
17 2.0000 -0.748875 -20.3779
18 2.0000 -0.742023 -20.1915
19 2.0000 -0.705423 -19.1955
20 2.0000 -0.676200 -18.4003
21 2.0000 -0.627188 -17.0666
22 2.0000 -0.621726 -16.9180
23 2.0000 -0.571878 -15.5616
24 2.0000 -0.550088 -14.9687
25 2.0000 -0.534403 -14.5419
26 2.0000 -0.524150 -14.2628
27 2.0000 -0.515984 -14.0406
28 2.0000 -0.501863 -13.6564
29 2.0000 -0.465260 -12.6604
30 2.0000 -0.445667 -12.1272
31 2.0000 -0.403420 -10.9776
32 2.0000 -0.305088 -8.3019
33 2.0000 -0.259262 -7.0549
34 0.0000 0.060914 1.6576
35 0.0000 0.093989 2.5576
36 0.0000 0.215833 5.8731
37 0.0000 0.253334 6.8936
38 0.0000 0.255438 6.9508
39 0.0000 0.276690 7.5291
40 0.0000 0.297235 8.0882
41 0.0000 0.310552 8.4505
42 0.0000 0.317518 8.6401
43 0.0000 0.324325 8.8253
44 0.0000 0.345605 9.4044
45 0.0000 0.345928 9.4132
46 0.0000 0.352162 9.5828
47 0.0000 0.391468 10.6524
48 0.0000 0.437288 11.8992
49 0.0000 0.446871 12.1600
50 0.0000 0.488899 13.3036
51 0.0000 0.518653 14.1133
52 0.0000 0.550879 14.9902
53 0.0000 0.569289 15.4911
54 0.0000 0.619371 16.8539
55 0.0000 0.651950 17.7405
56 0.0000 0.662208 18.0196
57 0.0000 0.727046 19.7839
58 0.0000 0.745870 20.2962
59 0.0000 0.776219 21.1220
60 0.0000 0.794534 21.6204
61 0.0000 0.806868 21.9560
62 0.0000 0.811190 22.0736
63 0.0000 0.816861 22.2279
64 0.0000 0.847744 23.0683
65 0.0000 0.853685 23.2299
66 0.0000 0.863107 23.4863
67 0.0000 0.865262 23.5450
68 0.0000 0.875903 23.8345
69 0.0000 0.897613 24.4253
70 0.0000 0.908032 24.7088
71 0.0000 0.925008 25.1708
72 0.0000 0.930248 25.3133
73 0.0000 0.945313 25.7233
74 0.0000 0.948582 25.8122
75 0.0000 0.954426 25.9713
76 0.0000 0.993499 27.0345
77 0.0000 1.048792 28.5391
78 0.0000 1.104538 30.0560
79 0.0000 1.118652 30.4401
80 0.0000 1.134060 30.8593
81 0.0000 1.141659 31.0661
82 0.0000 1.151749 31.3407
83 0.0000 1.166111 31.7315
84 0.0000 1.170891 31.8616
85 0.0000 1.189820 32.3766
86 0.0000 1.201192 32.6861
87 0.0000 1.207721 32.8638
88 0.0000 1.262365 34.3507
89 0.0000 1.296952 35.2919
90 0.0000 1.312511 35.7152
91 0.0000 1.337751 36.4021
92 0.0000 1.340285 36.4710
93 0.0000 1.363939 37.1147
94 0.0000 1.376414 37.4541
95 0.0000 1.449098 39.4320
96 0.0000 1.482547 40.3422
97 0.0000 1.499271 40.7972
98 0.0000 1.588700 43.2307
99 0.0000 1.655555 45.0499
100 0.0000 1.679335 45.6970
101 0.0000 1.707182 46.4548
102 0.0000 1.796136 48.8753
103 0.0000 1.886942 51.3463
104 0.0000 1.929103 52.4936
105 0.0000 2.014213 54.8095
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.140245
1 C : -0.215011
2 C : -0.170723
3 C : -0.058143
4 C : -0.190505
5 C : -0.208983
6 C : -0.267564
7 C : -0.015354
8 C : -0.098468
9 C : -0.231626
10 H : 0.195987
11 H : 0.189938
12 H : 0.210538
13 H : 0.201512
14 H : 0.203184
15 H : 0.200859
16 H : 0.206494
17 H : 0.188109
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.187936 s : 3.187936
pz : 0.934719 p : 2.952310
px : 0.957395
py : 1.060196
1 C s : 3.187941 s : 3.187941
pz : 1.043467 p : 3.027070
px : 0.936782
py : 1.046821
2 C s : 3.183206 s : 3.183206
pz : 0.911110 p : 2.987517
px : 1.109857
py : 0.966551
3 C s : 3.140470 s : 3.140470
pz : 0.978785 p : 2.917673
px : 0.926045
py : 1.012844
4 C s : 3.156750 s : 3.156750
pz : 1.085627 p : 3.033755
px : 1.055547
py : 0.892581
5 C s : 3.208319 s : 3.208319
pz : 0.977320 p : 3.000664
px : 0.942003
py : 1.081341
6 C s : 3.189862 s : 3.189862
pz : 1.086620 p : 3.077702
px : 1.005382
py : 0.985699
7 C s : 3.113180 s : 3.113180
pz : 1.008777 p : 2.902173
px : 0.926938
py : 0.966459
8 C s : 3.145026 s : 3.145026
pz : 0.919065 p : 2.953442
px : 1.020412
py : 1.013965
9 C s : 3.190286 s : 3.190286
pz : 1.054512 p : 3.041339
px : 1.075527
py : 0.911301
10 H s : 0.804013 s : 0.804013
11 H s : 0.810062 s : 0.810062
12 H s : 0.789462 s : 0.789462
13 H s : 0.798488 s : 0.798488
14 H s : 0.796816 s : 0.796816
15 H s : 0.799141 s : 0.799141
16 H s : 0.793506 s : 0.793506
17 H s : 0.811891 s : 0.811891
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.077814
1 C : -0.149417
2 C : -0.053460
3 C : -0.019828
4 C : -0.168117
5 C : -0.111158
6 C : -0.178195
7 C : -0.033640
8 C : -0.054925
9 C : -0.157234
10 H : 0.127687
11 H : 0.124335
12 H : 0.131780
13 H : 0.121691
14 H : 0.123149
15 H : 0.121067
16 H : 0.130184
17 H : 0.123894
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.944533 s : 2.944533
pz : 0.939777 p : 3.133281
px : 1.100319
py : 1.093185
1 C s : 2.937418 s : 2.937418
pz : 1.038489 p : 3.211998
px : 1.090481
py : 1.083029
2 C s : 2.942074 s : 2.942074
pz : 0.912935 p : 3.111386
px : 1.102918
py : 1.095533
3 C s : 2.909195 s : 2.909195
pz : 0.974612 p : 3.110633
px : 1.052439
py : 1.083582
4 C s : 2.943533 s : 2.943533
pz : 1.086746 p : 3.224585
px : 1.094053
py : 1.043786
5 C s : 2.953434 s : 2.953434
pz : 0.980255 p : 3.157724
px : 1.065352
py : 1.112116
6 C s : 2.943808 s : 2.943808
pz : 1.092367 p : 3.234386
px : 1.067098
py : 1.074921
7 C s : 2.902171 s : 2.902171
pz : 1.003429 p : 3.131469
px : 1.049092
py : 1.078948
8 C s : 2.939372 s : 2.939372
pz : 0.922843 p : 3.115553
px : 1.090773
py : 1.101937
9 C s : 2.936188 s : 2.936188
pz : 1.048550 p : 3.221046
px : 1.089445
py : 1.083051
10 H s : 0.872313 s : 0.872313
11 H s : 0.875665 s : 0.875665
12 H s : 0.868220 s : 0.868220
13 H s : 0.878309 s : 0.878309
14 H s : 0.876851 s : 0.876851
15 H s : 0.878933 s : 0.878933
16 H s : 0.869816 s : 0.869816
17 H s : 0.876106 s : 0.876106
*****************************
* 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 6.1402 6.0000 -0.1402 3.8268 3.8268 -0.0000
1 C 6.2150 6.0000 -0.2150 3.8316 3.8316 -0.0000
2 C 6.1707 6.0000 -0.1707 3.8602 3.8602 0.0000
3 C 6.0581 6.0000 -0.0581 3.9162 3.9162 0.0000
4 C 6.1905 6.0000 -0.1905 3.8199 3.8199 0.0000
5 C 6.2090 6.0000 -0.2090 3.8549 3.8549 0.0000
6 C 6.2676 6.0000 -0.2676 3.8494 3.8494 -0.0000
7 C 6.0154 6.0000 -0.0154 3.8465 3.8465 -0.0000
8 C 6.0985 6.0000 -0.0985 3.8555 3.8555 -0.0000
9 C 6.2316 6.0000 -0.2316 3.8355 3.8355 -0.0000
10 H 0.8040 1.0000 0.1960 0.9340 0.9340 -0.0000
11 H 0.8101 1.0000 0.1899 0.9374 0.9374 -0.0000
12 H 0.7895 1.0000 0.2105 0.9285 0.9285 0.0000
13 H 0.7985 1.0000 0.2015 0.9311 0.9311 0.0000
14 H 0.7968 1.0000 0.2032 0.9315 0.9315 0.0000
15 H 0.7991 1.0000 0.2009 0.9334 0.9334 -0.0000
16 H 0.7935 1.0000 0.2065 0.9277 0.9277 -0.0000
17 H 0.8119 1.0000 0.1881 0.9382 0.9382 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 1.6515 B( 0-C , 9-C ) : 1.1865 B( 0-C , 10-H ) : 0.9519
B( 1-C , 2-C ) : 1.1795 B( 1-C , 11-H ) : 0.9519 B( 2-C , 3-C ) : 1.6324
B( 2-C , 12-H ) : 0.9421 B( 3-C , 4-C ) : 1.1692 B( 3-C , 7-C ) : 1.0738
B( 4-C , 5-C ) : 1.6530 B( 4-C , 13-H ) : 0.9350 B( 5-C , 6-C ) : 1.2178
B( 5-C , 14-H ) : 0.9333 B( 6-C , 7-C ) : 1.5883 B( 6-C , 15-H ) : 0.9358
B( 7-C , 8-C ) : 1.1838 B( 8-C , 9-C ) : 1.6387 B( 8-C , 16-H ) : 0.9445
B( 9-C , 17-H ) : 0.9520
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 0 sec
Total time .... 60.967 sec
Sum of individual times .... 63.218 sec (103.7%)
Fock matrix formation .... 60.856 sec ( 99.8%)
Diagonalization .... 0.045 sec ( 0.1%)
Density matrix formation .... 0.005 sec ( 0.0%)
Population analysis .... 0.010 sec ( 0.0%)
Initial guess .... 1.622 sec ( 2.7%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.021 sec ( 0.0%)
SOSCF solution .... 0.009 sec ( 0.0%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -383.141893516127
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... azu_HF.oinp.gbw
Electron density file ... azu_HF.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.32281 0.54240 0.00086
Nuclear contribution : -0.48670 -1.05076 -0.00123
-----------------------------------------
Total Dipole Moment : -0.16389 -0.50836 -0.00037
-----------------------------------------
Magnitude (a.u.) : 0.53413
Magnitude (Debye) : 1.35765
Timings for individual modules:
Sum of individual times ... 63.216 sec (= 1.054 min)
GTO integral calculation ... 0.597 sec (= 0.010 min) 0.9 %
SCF iterations ... 62.619 sec (= 1.044 min) 99.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 3 seconds 468 msec
In [65]:
! /srv/databases/orca/orca nph_DFT.oinp
*****************
* 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 = nph_DFT.oinp
| 1> # ORCA input file
| 2> # nph_opt_0.pdb
| 3> !DFT RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.08800 -0.08000 -0.16000
| 6> C 1.33800 -0.08000 -0.16000
| 7> C 2.03200 1.10400 -0.16000
| 8> C 1.33500 2.35300 -0.16000
| 9> C 2.03200 3.60300 -0.16000
| 10> C 1.33800 4.78700 -0.16100
| 11> C -0.08800 4.78700 -0.16200
| 12> C -0.78200 3.60300 -0.16100
| 13> C -0.08500 2.35300 -0.16000
| 14> C -0.78200 1.10400 -0.16000
| 15> H -0.61000 -1.03500 -0.16000
| 16> H 1.86000 -1.03500 -0.16000
| 17> H 3.12100 1.11400 -0.16000
| 18> H 3.12100 3.59300 -0.16000
| 19> H 1.86000 5.74200 -0.16200
| 20> H -0.61100 5.74200 -0.16200
| 21> H -1.87100 3.59300 -0.16100
| 22> H -1.87100 1.11400 -0.16000
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.088000 -0.080000 -0.160000
C 1.338000 -0.080000 -0.160000
C 2.032000 1.104000 -0.160000
C 1.335000 2.353000 -0.160000
C 2.032000 3.603000 -0.160000
C 1.338000 4.787000 -0.161000
C -0.088000 4.787000 -0.162000
C -0.782000 3.603000 -0.161000
C -0.085000 2.353000 -0.160000
C -0.782000 1.104000 -0.160000
H -0.610000 -1.035000 -0.160000
H 1.860000 -1.035000 -0.160000
H 3.121000 1.114000 -0.160000
H 3.121000 3.593000 -0.160000
H 1.860000 5.742000 -0.162000
H -0.611000 5.742000 -0.162000
H -1.871000 3.593000 -0.161000
H -1.871000 1.114000 -0.160000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.166295899785070 -0.151178090713700 -0.302356181427400
1 C 6.0000 0 12.011 2.528453567186635 -0.151178090713700 -0.302356181427400
2 C 6.0000 0 12.011 3.839923504127984 2.086257651849062 -0.302356181427400
3 C 6.0000 0 12.011 2.522784388784871 4.446525593116705 -0.302356181427400
4 C 6.0000 0 12.011 3.839923504127984 6.808683260518270 -0.302356181427400
5 C 6.0000 0 12.011 2.528453567186635 9.046119003081031 -0.304245907561322
6 C 6.0000 0 12.011 -0.166295899785070 9.046119003081031 -0.306135633695243
7 C 6.0000 0 12.011 -1.477765836726419 6.808683260518270 -0.304245907561322
8 C 6.0000 0 12.011 -0.160626721383306 4.446525593116705 -0.302356181427400
9 C 6.0000 0 12.011 -1.477765836726419 2.086257651849062 -0.302356181427400
10 H 1.0000 0 1.008 -1.152732941691963 -1.955866548608495 -0.302356181427400
11 H 1.0000 0 1.008 3.514890609093528 -1.955866548608495 -0.302356181427400
12 H 1.0000 0 1.008 5.897835263968227 2.105154913188275 -0.302356181427400
13 H 1.0000 0 1.008 5.897835263968227 6.789785999179057 -0.302356181427400
14 H 1.0000 0 1.008 3.514890609093528 10.850807460975828 -0.306135633695243
15 H 1.0000 0 1.008 -1.154622667825885 10.850807460975828 -0.306135633695243
16 H 1.0000 0 1.008 -3.535677596566662 6.789785999179057 -0.304245907561322
17 H 1.0000 0 1.008 -3.535677596566662 2.105154913188275 -0.302356181427400
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.426000 0.000 0.000
C 2 1 0 1.372404 120.377 0.000
C 3 2 1 1.430318 120.460 0.000
C 4 3 2 1.431191 121.692 180.000
C 5 4 3 1.372404 120.479 179.952
C 6 5 4 1.426000 120.377 0.000
C 7 6 5 1.372404 120.377 0.047
C 4 3 2 1.420000 119.164 0.000
C 1 2 3 1.372404 120.377 0.000
H 1 2 3 1.088352 118.661 180.000
H 2 1 3 1.088352 118.661 180.000
H 3 2 1 1.089046 120.903 180.000
H 5 4 3 1.089046 118.618 0.000
H 6 5 4 1.088352 120.963 180.061
H 7 6 5 1.088831 118.707 179.953
H 8 7 6 1.089046 120.903 179.954
H 10 1 2 1.089046 120.903 180.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.694749 0.000 0.000
C 2 1 0 2.593467 120.377 0.000
C 3 2 1 2.702910 120.460 0.000
C 4 3 2 2.704560 121.692 180.000
C 5 4 3 2.593468 120.479 179.952
C 6 5 4 2.694750 120.377 0.000
C 7 6 5 2.593468 120.377 0.047
C 4 3 2 2.683411 119.164 0.000
C 1 2 3 2.593467 120.377 0.000
H 1 2 3 2.056686 118.661 180.000
H 2 1 3 2.056686 118.661 180.000
H 3 2 1 2.057999 120.903 180.000
H 5 4 3 2.057999 118.618 0.000
H 6 5 4 2.056687 120.963 180.061
H 7 6 5 2.057593 118.707 179.953
H 8 7 6 2.057999 120.903 179.954
H 10 1 2 2.057999 120.903 180.000
---------------------
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 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
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 ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... Slater
X-Alpha parameter XAlpha .... 0.666667
Correlation Functional Correlation .... VWN-5
Gradients option PostSCFGGA .... off
General Settings:
Integral files IntName .... nph_DFT.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 456.5565499379 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 ... 4.152e-04
Time for diagonalization ... 0.004 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 ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 22912 ( 0.0 sec)
# of grid points (after weights+screening) ... 20986 ( 0.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.5 sec
Total number of grid points ... 20986
Total number of batches ... 341
Average number of points per batch ... 61
Average number of grid points per atom ... 1166
Average number of shells per batch ... 45.41 (68.80%)
Average number of basis functions per batch ... 78.29 (73.86%)
Average number of large shells per batch ... 34.47 (75.92%)
Average number of large basis fcns per batch ... 61.00 (77.92%)
Maximum spatial batch extension ... 16.00, 20.37, 25.60 au
Average spatial batch extension ... 3.34, 3.41, 5.34 au
Time for grid setup = 0.674 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Setting up the integral package ... done
Initializing the effective Hamiltonian ... done
Starting the Coulomb interaction ... done ( 0.4 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 68.014167435
EX = -48.423033775
EC = -4.315332585
EX+EC = -52.738366361
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.7 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -382.0911391432 0.000000000000 0.04244881 0.00308678 0.1151340 0.7000
1 -382.1678666348 -0.076727491555 0.03440036 0.00240702 0.0592782 0.7000
***Turning on DIIS***
2 -382.1993113487 -0.031444713922 0.06220612 0.00416180 0.0230176 0.0000
3 -382.2396498266 -0.040338477864 0.02545893 0.00179891 0.0407954 0.0000
4 -382.2543159261 -0.014666099539 0.00968449 0.00053265 0.0086263 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 -382.25508495 -0.0007690217 0.001063 0.001063 0.003266 0.000183
*** Restarting incremental Fock matrix formation ***
6 -382.25513522 -0.0000502685 0.000390 0.000926 0.001839 0.000120
7 -382.25513089 0.0000043258 0.000636 0.000851 0.000891 0.000046
8 -382.25514000 -0.0000091075 0.000104 0.000343 0.000398 0.000026
9 -382.25513960 0.0000003978 0.000154 0.000246 0.000224 0.000014
10 -382.25514022 -0.0000006210 0.000045 0.000147 0.000172 0.000011
11 -382.25514014 0.0000000767 0.000061 0.000085 0.000103 0.000007
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
Setting up the final grid:
General Integration Accuracy IntAcc ... 4.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-302
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 89272 ( 0.1 sec)
# of grid points (after weights+screening) ... 80781 ( 0.6 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.4 sec
Reduced shell lists constructed in 2.1 sec
Total number of grid points ... 80781
Total number of batches ... 1274
Average number of points per batch ... 63
Average number of grid points per atom ... 4488
Average number of shells per batch ... 41.24 (62.48%)
Average number of basis functions per batch ... 71.52 (67.48%)
Average number of large shells per batch ... 30.73 (74.51%)
Average number of large basis fcns per batch ... 54.87 (76.71%)
Maximum spatial batch extension ... 19.82, 15.90, 23.19 au
Average spatial batch extension ... 2.37, 2.35, 2.91 au
Final grid set up in 2.9 sec
Final integration ... done ( 1.4 sec)
Change in XC energy ... -0.000548119
Integrated number of electrons ... 67.999920688
Previous integrated no of electrons ... 68.007644458
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -382.25568838 Eh -10401.70609 eV
Components:
Nuclear Repulsion : 456.55654994 Eh 12423.53532 eV
Electronic Energy : -838.81223831 Eh -22825.24142 eV
One Electron Energy: -1423.91586538 Eh -38746.72054 eV
Two Electron Energy: 585.10362706 Eh 15921.47912 eV
Virial components:
Potential Energy : -764.97929787 Eh -20816.14497 eV
Kinetic Energy : 382.72360950 Eh 10414.43887 eV
Virial Ratio : 1.99877739
DFT components:
N(Alpha) : 33.999960344031 electrons
N(Beta) : 33.999960344031 electrons
N(Total) : 67.999920688062 electrons
E(X) : -49.253063651354 Eh
E(C) : -4.369517621962 Eh
E(XC) : -53.622581273317 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1292e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 5.1532e-06 Tolerance : 1.0000e-05
Last RMS-Density change ... 3.4888e-07 Tolerance : 1.0000e-06
Last Orbital Gradient ... 9.0553e-07 Tolerance : 5.0000e-05
Last Orbital Rotation ... 6.8951e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (nph_DFT.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (nph_DFT.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (nph_DFT.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.791700 -266.4457
1 2.0000 -9.791577 -266.4423
2 2.0000 -9.782729 -266.2016
3 2.0000 -9.782716 -266.2012
4 2.0000 -9.782676 -266.2001
5 2.0000 -9.782671 -266.2000
6 2.0000 -9.782280 -266.1894
7 2.0000 -9.782246 -266.1884
8 2.0000 -9.782187 -266.1868
9 2.0000 -9.782158 -266.1861
10 2.0000 -0.792962 -21.5776
11 2.0000 -0.743170 -20.2227
12 2.0000 -0.695824 -18.9343
13 2.0000 -0.666038 -18.1238
14 2.0000 -0.646844 -17.6015
15 2.0000 -0.561028 -15.2663
16 2.0000 -0.548663 -14.9299
17 2.0000 -0.538905 -14.6644
18 2.0000 -0.465027 -12.6540
19 2.0000 -0.451188 -12.2774
20 2.0000 -0.445369 -12.1191
21 2.0000 -0.397069 -10.8048
22 2.0000 -0.395840 -10.7714
23 2.0000 -0.371938 -10.1209
24 2.0000 -0.371777 -10.1166
25 2.0000 -0.353455 -9.6180
26 2.0000 -0.353312 -9.6141
27 2.0000 -0.322439 -8.7740
28 2.0000 -0.294800 -8.0219
29 2.0000 -0.294594 -8.0163
30 2.0000 -0.288178 -7.8417
31 2.0000 -0.256748 -6.9865
32 2.0000 -0.223014 -6.0685
33 2.0000 -0.196939 -5.3590
34 0.0000 -0.065247 -1.7754
35 0.0000 -0.036499 -0.9932
36 0.0000 -0.004306 -0.1172
37 0.0000 0.057392 1.5617
38 0.0000 0.064364 1.7514
39 0.0000 0.083666 2.2767
40 0.0000 0.090274 2.4565
41 0.0000 0.133145 3.6231
42 0.0000 0.137315 3.7365
43 0.0000 0.145809 3.9677
44 0.0000 0.147891 4.0243
45 0.0000 0.148831 4.0499
46 0.0000 0.176899 4.8137
47 0.0000 0.203484 5.5371
48 0.0000 0.246842 6.7169
49 0.0000 0.264386 7.1943
50 0.0000 0.272123 7.4048
51 0.0000 0.281708 7.6657
52 0.0000 0.288334 7.8460
53 0.0000 0.315107 8.5745
54 0.0000 0.440269 11.9803
55 0.0000 0.445991 12.1360
56 0.0000 0.455920 12.4062
57 0.0000 0.472769 12.8647
58 0.0000 0.473569 12.8865
59 0.0000 0.492276 13.3955
60 0.0000 0.514420 13.9981
61 0.0000 0.518840 14.1184
62 0.0000 0.531093 14.4518
63 0.0000 0.542507 14.7624
64 0.0000 0.555585 15.1182
65 0.0000 0.558903 15.2085
66 0.0000 0.571452 15.5500
67 0.0000 0.576072 15.6757
68 0.0000 0.583044 15.8654
69 0.0000 0.592793 16.1307
70 0.0000 0.606685 16.5087
71 0.0000 0.613719 16.7001
72 0.0000 0.618531 16.8311
73 0.0000 0.622880 16.9494
74 0.0000 0.633439 17.2368
75 0.0000 0.636838 17.3292
76 0.0000 0.697196 18.9717
77 0.0000 0.771764 21.0008
78 0.0000 0.773649 21.0521
79 0.0000 0.785425 21.3725
80 0.0000 0.797615 21.7042
81 0.0000 0.807261 21.9667
82 0.0000 0.822053 22.3692
83 0.0000 0.856039 23.2940
84 0.0000 0.864155 23.5148
85 0.0000 0.887545 24.1513
86 0.0000 0.898479 24.4488
87 0.0000 0.925457 25.1830
88 0.0000 0.940884 25.6027
89 0.0000 0.969059 26.3694
90 0.0000 1.006351 27.3842
91 0.0000 1.046495 28.4766
92 0.0000 1.047871 28.5140
93 0.0000 1.064711 28.9723
94 0.0000 1.081682 29.4341
95 0.0000 1.133715 30.8500
96 0.0000 1.175973 31.9999
97 0.0000 1.179929 32.1075
98 0.0000 1.253461 34.1084
99 0.0000 1.302471 35.4420
100 0.0000 1.408414 38.3249
101 0.0000 1.435540 39.0630
102 0.0000 1.452364 39.5208
103 0.0000 1.494847 40.6769
104 0.0000 1.866588 50.7924
105 0.0000 1.882030 51.2126
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.155283
1 C : -0.155297
2 C : -0.178599
3 C : 0.067440
4 C : -0.178374
5 C : -0.155318
6 C : -0.155246
7 C : -0.178442
8 C : 0.067514
9 C : -0.178622
10 H : 0.145966
11 H : 0.145966
12 H : 0.154105
13 H : 0.154033
14 H : 0.145999
15 H : 0.146019
16 H : 0.154032
17 H : 0.154107
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.191474 s : 3.191474
pz : 1.002211 p : 2.963809
px : 0.944681
py : 1.016917
1 C s : 3.191478 s : 3.191478
pz : 1.002213 p : 2.963818
px : 0.944682
py : 1.016923
2 C s : 3.165153 s : 3.165153
pz : 1.007581 p : 3.013446
px : 1.025195
py : 0.980669
3 C s : 3.127685 s : 3.127685
pz : 0.980400 p : 2.804876
px : 0.873936
py : 0.950539
4 C s : 3.165335 s : 3.165335
pz : 1.007577 p : 3.013040
px : 1.025027
py : 0.980436
5 C s : 3.191484 s : 3.191484
pz : 1.002250 p : 2.963834
px : 0.944729
py : 1.016855
6 C s : 3.191459 s : 3.191459
pz : 1.002213 p : 2.963787
px : 0.944639
py : 1.016935
7 C s : 3.165318 s : 3.165318
pz : 1.007579 p : 3.013124
px : 1.025087
py : 0.980458
8 C s : 3.127662 s : 3.127662
pz : 0.980392 p : 2.804823
px : 0.873923
py : 0.950508
9 C s : 3.165159 s : 3.165159
pz : 1.007583 p : 3.013463
px : 1.025208
py : 0.980673
10 H s : 0.854034 s : 0.854034
11 H s : 0.854034 s : 0.854034
12 H s : 0.845895 s : 0.845895
13 H s : 0.845967 s : 0.845967
14 H s : 0.854001 s : 0.854001
15 H s : 0.853981 s : 0.853981
16 H s : 0.845968 s : 0.845968
17 H s : 0.845893 s : 0.845893
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.131330
1 C : -0.131332
2 C : -0.124964
3 C : -0.015270
4 C : -0.124918
5 C : -0.131376
6 C : -0.131348
7 C : -0.124968
8 C : -0.015272
9 C : -0.124969
10 H : 0.131858
11 H : 0.131858
12 H : 0.132084
13 H : 0.132063
14 H : 0.131876
15 H : 0.131869
16 H : 0.132056
17 H : 0.132084
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.936917 s : 2.936917
pz : 1.002731 p : 3.194413
px : 1.084879
py : 1.106804
1 C s : 2.936917 s : 2.936917
pz : 1.002733 p : 3.194415
px : 1.084879
py : 1.106803
2 C s : 2.935508 s : 2.935508
pz : 1.005753 p : 3.189456
px : 1.103709
py : 1.079995
3 C s : 2.889760 s : 2.889760
pz : 0.983005 p : 3.125510
px : 1.074099
py : 1.068406
4 C s : 2.935693 s : 2.935693
pz : 1.005776 p : 3.189225
px : 1.103634
py : 1.079815
5 C s : 2.936920 s : 2.936920
pz : 1.002753 p : 3.194456
px : 1.084871
py : 1.106832
6 C s : 2.936992 s : 2.936992
pz : 1.002724 p : 3.194355
px : 1.084853
py : 1.106778
7 C s : 2.935710 s : 2.935710
pz : 1.005773 p : 3.189258
px : 1.103638
py : 1.079847
8 C s : 2.889763 s : 2.889763
pz : 0.982998 p : 3.125509
px : 1.074098
py : 1.068412
9 C s : 2.935509 s : 2.935509
pz : 1.005754 p : 3.189460
px : 1.103709
py : 1.079996
10 H s : 0.868142 s : 0.868142
11 H s : 0.868142 s : 0.868142
12 H s : 0.867916 s : 0.867916
13 H s : 0.867937 s : 0.867937
14 H s : 0.868124 s : 0.868124
15 H s : 0.868131 s : 0.868131
16 H s : 0.867944 s : 0.867944
17 H s : 0.867916 s : 0.867916
*****************************
* 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 6.1553 6.0000 -0.1553 3.9259 3.9259 0.0000
1 C 6.1553 6.0000 -0.1553 3.9259 3.9259 -0.0000
2 C 6.1786 6.0000 -0.1786 3.9181 3.9181 0.0000
3 C 5.9326 6.0000 0.0674 4.0206 4.0206 -0.0000
4 C 6.1784 6.0000 -0.1784 3.9181 3.9181 -0.0000
5 C 6.1553 6.0000 -0.1553 3.9258 3.9258 0.0000
6 C 6.1552 6.0000 -0.1552 3.9258 3.9258 -0.0000
7 C 6.1784 6.0000 -0.1784 3.9182 3.9182 0.0000
8 C 5.9325 6.0000 0.0675 4.0206 4.0206 0.0000
9 C 6.1786 6.0000 -0.1786 3.9181 3.9181 -0.0000
10 H 0.8540 1.0000 0.1460 0.9395 0.9395 0.0000
11 H 0.8540 1.0000 0.1460 0.9395 0.9395 -0.0000
12 H 0.8459 1.0000 0.1541 0.9354 0.9354 0.0000
13 H 0.8460 1.0000 0.1540 0.9354 0.9354 -0.0000
14 H 0.8540 1.0000 0.1460 0.9395 0.9395 0.0000
15 H 0.8540 1.0000 0.1460 0.9395 0.9395 -0.0000
16 H 0.8460 1.0000 0.1540 0.9354 0.9354 -0.0000
17 H 0.8459 1.0000 0.1541 0.9354 0.9354 -0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 1.3276 B( 0-C , 9-C ) : 1.5576 B( 0-C , 10-H ) : 0.9180
B( 1-C , 2-C ) : 1.5576 B( 1-C , 11-H ) : 0.9180 B( 2-C , 3-C ) : 1.2907
B( 2-C , 9-C ) : 0.1033 B( 2-C , 12-H ) : 0.9094 B( 3-C , 4-C ) : 1.2896
B( 3-C , 8-C ) : 1.3103 B( 4-C , 5-C ) : 1.5584 B( 4-C , 7-C ) : 0.1035
B( 4-C , 13-H ) : 0.9095 B( 5-C , 6-C ) : 1.3270 B( 5-C , 14-H ) : 0.9180
B( 6-C , 7-C ) : 1.5584 B( 6-C , 15-H ) : 0.9180 B( 7-C , 8-C ) : 1.2896
B( 7-C , 16-H ) : 0.9095 B( 8-C , 9-C ) : 1.2907 B( 9-C , 17-H ) : 0.9094
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 12 sec
Total time .... 72.619 sec
Sum of individual times .... 74.884 sec (103.1%)
Fock matrix formation .... 69.570 sec ( 95.8%)
Coulomb formation .... 63.349 sec ( 91.1% of F)
XC integration .... 6.116 sec ( 8.8% of F)
Basis function eval. .... 3.854 sec ( 63.0% of XC)
Density eval. .... 0.986 sec ( 16.1% of XC)
XC-Functional eval. .... 0.320 sec ( 5.2% of XC)
XC-Potential eval. .... 0.800 sec ( 13.1% of XC)
Diagonalization .... 0.029 sec ( 0.0%)
Density matrix formation .... 0.005 sec ( 0.0%)
Population analysis .... 0.010 sec ( 0.0%)
Initial guess .... 1.654 sec ( 2.3%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.009 sec ( 0.0%)
SOSCF solution .... 0.043 sec ( 0.1%)
Grid generation .... 3.564 sec ( 4.9%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -382.255688376047
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... nph_DFT.oinp.gbw
Electron density file ... nph_DFT.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00084 -0.00099 0.00138
Nuclear contribution : -0.00088 0.00070 -0.00158
-----------------------------------------
Total Dipole Moment : -0.00004 -0.00029 -0.00020
-----------------------------------------
Magnitude (a.u.) : 0.00036
Magnitude (Debye) : 0.00090
Timings for individual modules:
Sum of individual times ... 74.961 sec (= 1.249 min)
GTO integral calculation ... 0.657 sec (= 0.011 min) 0.9 %
SCF iterations ... 74.304 sec (= 1.238 min) 99.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 15 seconds 207 msec
In [66]:
! /srv/databases/orca/orca nph_HF.oinp
*****************
* 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 = nph_HF.oinp
| 1> # ORCA input file
| 2> # nph_opt_0.pdb
| 3> !HF RHF 6-31G
| 4> * xyz 0 1
| 5> C -0.08800 -0.08000 -0.16000
| 6> C 1.33800 -0.08000 -0.16000
| 7> C 2.03200 1.10400 -0.16000
| 8> C 1.33500 2.35300 -0.16000
| 9> C 2.03200 3.60300 -0.16000
| 10> C 1.33800 4.78700 -0.16100
| 11> C -0.08800 4.78700 -0.16200
| 12> C -0.78200 3.60300 -0.16100
| 13> C -0.08500 2.35300 -0.16000
| 14> C -0.78200 1.10400 -0.16000
| 15> H -0.61000 -1.03500 -0.16000
| 16> H 1.86000 -1.03500 -0.16000
| 17> H 3.12100 1.11400 -0.16000
| 18> H 3.12100 3.59300 -0.16000
| 19> H 1.86000 5.74200 -0.16200
| 20> H -0.61100 5.74200 -0.16200
| 21> H -1.87100 3.59300 -0.16100
| 22> H -1.87100 1.11400 -0.16000
| 23> *
| 24>
| 25> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -0.088000 -0.080000 -0.160000
C 1.338000 -0.080000 -0.160000
C 2.032000 1.104000 -0.160000
C 1.335000 2.353000 -0.160000
C 2.032000 3.603000 -0.160000
C 1.338000 4.787000 -0.161000
C -0.088000 4.787000 -0.162000
C -0.782000 3.603000 -0.161000
C -0.085000 2.353000 -0.160000
C -0.782000 1.104000 -0.160000
H -0.610000 -1.035000 -0.160000
H 1.860000 -1.035000 -0.160000
H 3.121000 1.114000 -0.160000
H 3.121000 3.593000 -0.160000
H 1.860000 5.742000 -0.162000
H -0.611000 5.742000 -0.162000
H -1.871000 3.593000 -0.161000
H -1.871000 1.114000 -0.160000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -0.166295899785070 -0.151178090713700 -0.302356181427400
1 C 6.0000 0 12.011 2.528453567186635 -0.151178090713700 -0.302356181427400
2 C 6.0000 0 12.011 3.839923504127984 2.086257651849062 -0.302356181427400
3 C 6.0000 0 12.011 2.522784388784871 4.446525593116705 -0.302356181427400
4 C 6.0000 0 12.011 3.839923504127984 6.808683260518270 -0.302356181427400
5 C 6.0000 0 12.011 2.528453567186635 9.046119003081031 -0.304245907561322
6 C 6.0000 0 12.011 -0.166295899785070 9.046119003081031 -0.306135633695243
7 C 6.0000 0 12.011 -1.477765836726419 6.808683260518270 -0.304245907561322
8 C 6.0000 0 12.011 -0.160626721383306 4.446525593116705 -0.302356181427400
9 C 6.0000 0 12.011 -1.477765836726419 2.086257651849062 -0.302356181427400
10 H 1.0000 0 1.008 -1.152732941691963 -1.955866548608495 -0.302356181427400
11 H 1.0000 0 1.008 3.514890609093528 -1.955866548608495 -0.302356181427400
12 H 1.0000 0 1.008 5.897835263968227 2.105154913188275 -0.302356181427400
13 H 1.0000 0 1.008 5.897835263968227 6.789785999179057 -0.302356181427400
14 H 1.0000 0 1.008 3.514890609093528 10.850807460975828 -0.306135633695243
15 H 1.0000 0 1.008 -1.154622667825885 10.850807460975828 -0.306135633695243
16 H 1.0000 0 1.008 -3.535677596566662 6.789785999179057 -0.304245907561322
17 H 1.0000 0 1.008 -3.535677596566662 2.105154913188275 -0.302356181427400
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 1.426000 0.000 0.000
C 2 1 0 1.372404 120.377 0.000
C 3 2 1 1.430318 120.460 0.000
C 4 3 2 1.431191 121.692 180.000
C 5 4 3 1.372404 120.479 179.952
C 6 5 4 1.426000 120.377 0.000
C 7 6 5 1.372404 120.377 0.047
C 4 3 2 1.420000 119.164 0.000
C 1 2 3 1.372404 120.377 0.000
H 1 2 3 1.088352 118.661 180.000
H 2 1 3 1.088352 118.661 180.000
H 3 2 1 1.089046 120.903 180.000
H 5 4 3 1.089046 118.618 0.000
H 6 5 4 1.088352 120.963 180.061
H 7 6 5 1.088831 118.707 179.953
H 8 7 6 1.089046 120.903 179.954
H 10 1 2 1.089046 120.903 180.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
C 1 0 0 2.694749 0.000 0.000
C 2 1 0 2.593467 120.377 0.000
C 3 2 1 2.702910 120.460 0.000
C 4 3 2 2.704560 121.692 180.000
C 5 4 3 2.593468 120.479 179.952
C 6 5 4 2.694750 120.377 0.000
C 7 6 5 2.593468 120.377 0.047
C 4 3 2 2.683411 119.164 0.000
C 1 2 3 2.593467 120.377 0.000
H 1 2 3 2.056686 118.661 180.000
H 2 1 3 2.056686 118.661 180.000
H 3 2 1 2.057999 120.903 180.000
H 5 4 3 2.057999 118.618 0.000
H 6 5 4 2.056687 120.963 180.061
H 7 6 5 2.057593 118.707 179.953
H 8 7 6 2.057999 120.903 179.954
H 10 1 2 2.057999 120.903 180.000
---------------------
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 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 172
# of primitive gaussian functions ... 252
# of contracted shell ... 66
# of contracted basis functions ... 106
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 ( 0.003 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... nph_HF.oinp
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 68
Basis Dimension Dim .... 106
Nuclear Repulsion ENuc .... 456.5565499379 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 ... 4.152e-04
Time for diagonalization ... 0.004 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 ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 22912 ( 0.0 sec)
# of grid points (after weights+screening) ... 20986 ( 0.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.5 sec
Total number of grid points ... 20986
Total number of batches ... 341
Average number of points per batch ... 61
Average number of grid points per atom ... 1166
Average number of shells per batch ... 45.41 (68.80%)
Average number of basis functions per batch ... 78.29 (73.86%)
Average number of large shells per batch ... 34.47 (75.92%)
Average number of large basis fcns per batch ... 61.00 (77.92%)
Maximum spatial batch extension ... 16.00, 20.37, 25.60 au
Average spatial batch extension ... 3.34, 3.41, 5.34 au
Time for grid setup = 0.669 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Setting up the integral package ... done
Initializing the effective Hamiltonian ... done
Starting the Coulomb interaction ... done ( 0.4 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.7 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -382.9204196677 0.000000000000 0.04006365 0.00388985 0.1456033 0.7000
1 -383.0210818706 -0.100662202965 0.03234826 0.00308221 0.0981178 0.7000
***Turning on DIIS***
2 -383.0856578019 -0.064575931311 0.08345308 0.00731756 0.0606408 0.0000
3 -382.7411626831 0.344495118787 0.01374132 0.00139076 0.0192626 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 -383.17765759 -0.4364949117 0.002964 0.002964 0.004598 0.000466
*** Restarting incremental Fock matrix formation ***
5 -383.22006492 -0.0424073211 0.001924 0.003817 0.002089 0.000184
6 -383.22012133 -0.0000564176 0.000950 0.003541 0.002153 0.000127
7 -383.22013738 -0.0000160440 0.000197 0.000454 0.000358 0.000028
8 -383.22013819 -0.0000008118 0.000071 0.000095 0.000101 0.000011
9 -383.22013833 -0.0000001377 0.000017 0.000036 0.000026 0.000003
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -383.22013834 Eh -10427.95011 eV
Components:
Nuclear Repulsion : 456.55654994 Eh 12423.53532 eV
Electronic Energy : -839.77668828 Eh -22851.48544 eV
One Electron Energy: -1422.13393912 Eh -38698.23186 eV
Two Electron Energy: 582.35725084 Eh 15846.74643 eV
Virial components:
Potential Energy : -766.42984346 Eh -20855.61632 eV
Kinetic Energy : 383.20970513 Eh 10427.66621 eV
Virial Ratio : 2.00002723
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0893e-08 Tolerance : 1.0000e-06
Last MAX-Density change ... 6.7029e-06 Tolerance : 1.0000e-05
Last RMS-Density change ... 6.3914e-07 Tolerance : 1.0000e-06
Last Orbital Gradient ... 6.1072e-06 Tolerance : 5.0000e-05
Last Orbital Rotation ... 7.2506e-06 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (nph_HF.oinp.gbw) ****
**** DENSITY FILE WAS UPDATED (nph_HF.oinp.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (nph_HF.oinp.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -11.250561 -306.1433
1 2.0000 -11.249536 -306.1154
2 2.0000 -11.242587 -305.9263
3 2.0000 -11.242518 -305.9245
4 2.0000 -11.242412 -305.9216
5 2.0000 -11.242319 -305.9190
6 2.0000 -11.241179 -305.8880
7 2.0000 -11.241131 -305.8867
8 2.0000 -11.240402 -305.8669
9 2.0000 -11.240363 -305.8658
10 2.0000 -1.176156 -32.0048
11 2.0000 -1.109566 -30.1928
12 2.0000 -1.048212 -28.5233
13 2.0000 -1.006997 -27.4018
14 2.0000 -0.982165 -26.7261
15 2.0000 -0.850254 -23.1366
16 2.0000 -0.833229 -22.6733
17 2.0000 -0.811705 -22.0876
18 2.0000 -0.701286 -19.0830
19 2.0000 -0.697461 -18.9789
20 2.0000 -0.676748 -18.4152
21 2.0000 -0.619677 -16.8623
22 2.0000 -0.608873 -16.5683
23 2.0000 -0.582108 -15.8400
24 2.0000 -0.581787 -15.8312
25 2.0000 -0.561891 -15.2898
26 2.0000 -0.530385 -14.4325
27 2.0000 -0.516607 -14.0576
28 2.0000 -0.480862 -13.0849
29 2.0000 -0.470542 -12.8041
30 2.0000 -0.444442 -12.0939
31 2.0000 -0.381487 -10.3808
32 2.0000 -0.317151 -8.6301
33 2.0000 -0.287194 -7.8149
34 0.0000 0.097543 2.6543
35 0.0000 0.129982 3.5370
36 0.0000 0.186723 5.0810
37 0.0000 0.235200 6.4001
38 0.0000 0.256791 6.9876
39 0.0000 0.261425 7.1137
40 0.0000 0.283470 7.7136
41 0.0000 0.307613 8.3706
42 0.0000 0.314448 8.5566
43 0.0000 0.321456 8.7473
44 0.0000 0.332732 9.0541
45 0.0000 0.354730 9.6527
46 0.0000 0.409228 11.1357
47 0.0000 0.410261 11.1638
48 0.0000 0.463159 12.6032
49 0.0000 0.482968 13.1422
50 0.0000 0.495061 13.4713
51 0.0000 0.498055 13.5528
52 0.0000 0.513938 13.9850
53 0.0000 0.538237 14.6462
54 0.0000 0.699135 19.0244
55 0.0000 0.718024 19.5384
56 0.0000 0.740375 20.1466
57 0.0000 0.744656 20.2631
58 0.0000 0.748923 20.3792
59 0.0000 0.771083 20.9822
60 0.0000 0.779322 21.2064
61 0.0000 0.789650 21.4875
62 0.0000 0.806854 21.9556
63 0.0000 0.811870 22.0921
64 0.0000 0.828517 22.5451
65 0.0000 0.858467 23.3601
66 0.0000 0.860062 23.4035
67 0.0000 0.869939 23.6722
68 0.0000 0.876774 23.8582
69 0.0000 0.880213 23.9518
70 0.0000 0.897857 24.4319
71 0.0000 0.904754 24.6196
72 0.0000 0.910485 24.7756
73 0.0000 0.920327 25.0434
74 0.0000 0.940677 25.5971
75 0.0000 0.941349 25.6154
76 0.0000 1.006042 27.3758
77 0.0000 1.078179 29.3387
78 0.0000 1.111827 30.2544
79 0.0000 1.121014 30.5043
80 0.0000 1.129081 30.7239
81 0.0000 1.129905 30.7463
82 0.0000 1.151004 31.3204
83 0.0000 1.175745 31.9937
84 0.0000 1.179679 32.1007
85 0.0000 1.215457 33.0743
86 0.0000 1.220269 33.2052
87 0.0000 1.236308 33.6417
88 0.0000 1.266550 34.4646
89 0.0000 1.302705 35.4484
90 0.0000 1.307936 35.5907
91 0.0000 1.347947 36.6795
92 0.0000 1.348561 36.6962
93 0.0000 1.357897 36.9503
94 0.0000 1.385076 37.6898
95 0.0000 1.428484 38.8710
96 0.0000 1.494372 40.6639
97 0.0000 1.502239 40.8780
98 0.0000 1.562015 42.5046
99 0.0000 1.623078 44.1662
100 0.0000 1.724077 46.9145
101 0.0000 1.756142 47.7871
102 0.0000 1.784172 48.5498
103 0.0000 1.827403 49.7262
104 0.0000 2.186521 59.4982
105 0.0000 2.187944 59.5370
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.209662
1 C : -0.209669
2 C : -0.165790
3 C : -0.072902
4 C : -0.165413
5 C : -0.209617
6 C : -0.209723
7 C : -0.165452
8 C : -0.072857
9 C : -0.165800
10 H : 0.201519
11 H : 0.201519
12 H : 0.210237
13 H : 0.210131
14 H : 0.201543
15 H : 0.201584
16 H : 0.210115
17 H : 0.210237
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.187283 s : 3.187283
pz : 1.003846 p : 3.022379
px : 0.946166
py : 1.072367
1 C s : 3.187285 s : 3.187285
pz : 1.003848 p : 3.022384
px : 0.946167
py : 1.072369
2 C s : 3.137670 s : 3.137670
pz : 1.002666 p : 3.028120
px : 1.116796
py : 0.908658
3 C s : 3.136186 s : 3.136186
pz : 0.986961 p : 2.936716
px : 0.908598
py : 1.041157
4 C s : 3.137719 s : 3.137719
pz : 1.002658 p : 3.027694
px : 1.116567
py : 0.908469
5 C s : 3.187273 s : 3.187273
pz : 1.003889 p : 3.022345
px : 0.946137
py : 1.072318
6 C s : 3.187281 s : 3.187281
pz : 1.003869 p : 3.022442
px : 0.946235
py : 1.072339
7 C s : 3.137768 s : 3.137768
pz : 1.002648 p : 3.027684
px : 1.116564
py : 0.908472
8 C s : 3.136176 s : 3.136176
pz : 0.986949 p : 2.936682
px : 0.908589
py : 1.041144
9 C s : 3.137677 s : 3.137677
pz : 1.002665 p : 3.028123
px : 1.116800
py : 0.908659
10 H s : 0.798481 s : 0.798481
11 H s : 0.798481 s : 0.798481
12 H s : 0.789763 s : 0.789763
13 H s : 0.789869 s : 0.789869
14 H s : 0.798457 s : 0.798457
15 H s : 0.798416 s : 0.798416
16 H s : 0.789885 s : 0.789885
17 H s : 0.789763 s : 0.789763
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.124815
1 C : -0.124816
2 C : -0.111439
3 C : -0.023855
4 C : -0.111382
5 C : -0.124854
6 C : -0.124861
7 C : -0.111422
8 C : -0.023856
9 C : -0.111440
10 H : 0.124170
11 H : 0.124170
12 H : 0.124018
13 H : 0.123996
14 H : 0.124189
15 H : 0.124191
16 H : 0.123987
17 H : 0.124018
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.940834 s : 2.940834
pz : 1.003625 p : 3.183981
px : 1.077256
py : 1.103100
1 C s : 2.940833 s : 2.940833
pz : 1.003627 p : 3.183983
px : 1.077256
py : 1.103099
2 C s : 2.937248 s : 2.937248
pz : 1.004260 p : 3.174191
px : 1.101290
py : 1.068641
3 C s : 2.895874 s : 2.895874
pz : 0.984209 p : 3.127982
px : 1.073471
py : 1.070302
4 C s : 2.937413 s : 2.937413
pz : 1.004274 p : 3.173969
px : 1.101219
py : 1.068475
5 C s : 2.940835 s : 2.940835
pz : 1.003651 p : 3.184019
px : 1.077235
py : 1.103133
6 C s : 2.940906 s : 2.940906
pz : 1.003635 p : 3.183954
px : 1.077256
py : 1.103064
7 C s : 2.937434 s : 2.937434
pz : 1.004262 p : 3.173988
px : 1.101221
py : 1.068505
8 C s : 2.895877 s : 2.895877
pz : 0.984198 p : 3.127979
px : 1.073470
py : 1.070311
9 C s : 2.937249 s : 2.937249
pz : 1.004259 p : 3.174191
px : 1.101290
py : 1.068642
10 H s : 0.875830 s : 0.875830
11 H s : 0.875830 s : 0.875830
12 H s : 0.875982 s : 0.875982
13 H s : 0.876004 s : 0.876004
14 H s : 0.875811 s : 0.875811
15 H s : 0.875809 s : 0.875809
16 H s : 0.876013 s : 0.876013
17 H s : 0.875982 s : 0.875982
*****************************
* 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 6.2097 6.0000 -0.2097 3.8640 3.8640 -0.0000
1 C 6.2097 6.0000 -0.2097 3.8640 3.8640 0.0000
2 C 6.1658 6.0000 -0.1658 3.8826 3.8826 -0.0000
3 C 6.0729 6.0000 -0.0729 3.8739 3.8739 -0.0000
4 C 6.1654 6.0000 -0.1654 3.8827 3.8827 0.0000
5 C 6.2096 6.0000 -0.2096 3.8639 3.8639 0.0000
6 C 6.2097 6.0000 -0.2097 3.8638 3.8638 0.0000
7 C 6.1655 6.0000 -0.1655 3.8826 3.8826 0.0000
8 C 6.0729 6.0000 -0.0729 3.8739 3.8739 0.0000
9 C 6.1658 6.0000 -0.1658 3.8826 3.8826 -0.0000
10 H 0.7985 1.0000 0.2015 0.9337 0.9337 0.0000
11 H 0.7985 1.0000 0.2015 0.9337 0.9337 0.0000
12 H 0.7898 1.0000 0.2102 0.9287 0.9287 0.0000
13 H 0.7899 1.0000 0.2101 0.9288 0.9288 -0.0000
14 H 0.7985 1.0000 0.2015 0.9337 0.9337 0.0000
15 H 0.7984 1.0000 0.2016 0.9337 0.9337 -0.0000
16 H 0.7899 1.0000 0.2101 0.9288 0.9288 -0.0000
17 H 0.7898 1.0000 0.2102 0.9287 0.9287 0.0000
Mayer bond orders larger than 0.1
B( 0-C , 1-C ) : 1.2751 B( 0-C , 9-C ) : 1.6161 B( 0-C , 10-H ) : 0.9417
B( 1-C , 2-C ) : 1.6161 B( 1-C , 11-H ) : 0.9417 B( 2-C , 3-C ) : 1.2541
B( 2-C , 12-H ) : 0.9355 B( 3-C , 4-C ) : 1.2529 B( 3-C , 8-C ) : 1.3503
B( 4-C , 5-C ) : 1.6172 B( 4-C , 13-H ) : 0.9356 B( 5-C , 6-C ) : 1.2741
B( 5-C , 14-H ) : 0.9417 B( 6-C , 7-C ) : 1.6172 B( 6-C , 15-H ) : 0.9417
B( 7-C , 8-C ) : 1.2529 B( 7-C , 16-H ) : 0.9356 B( 8-C , 9-C ) : 1.2541
B( 9-C , 17-H ) : 0.9355
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 55 sec
Total time .... 55.604 sec
Sum of individual times .... 57.944 sec (104.2%)
Fock matrix formation .... 55.513 sec ( 99.8%)
Diagonalization .... 0.024 sec ( 0.0%)
Density matrix formation .... 0.004 sec ( 0.0%)
Population analysis .... 0.009 sec ( 0.0%)
Initial guess .... 1.694 sec ( 3.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.008 sec ( 0.0%)
SOSCF solution .... 0.022 sec ( 0.0%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -383.220138337984
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... nph_HF.oinp.gbw
Electron density file ... nph_HF.oinp.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00084 -0.00105 0.00137
Nuclear contribution : -0.00088 0.00070 -0.00158
-----------------------------------------
Total Dipole Moment : -0.00004 -0.00035 -0.00022
-----------------------------------------
Magnitude (a.u.) : 0.00041
Magnitude (Debye) : 0.00105
Timings for individual modules:
Sum of individual times ... 57.903 sec (= 0.965 min)
GTO integral calculation ... 0.574 sec (= 0.010 min) 1.0 %
SCF iterations ... 57.329 sec (= 0.955 min) 99.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 58 seconds 156 msec
| Compound | DFT Energy | HF Energy |
|---|---|---|
| Azulene | -382.19 | -383.14 |
| Naphtalene | -382.26 | -383.22 |
| dE,hartree | -0.07 | -0.08 |
| dE,kcal/mol | 43.926 | 50.201 |
Ближе к экспериментальному значению энергии изомеризации в 35.3 ккал/моль оказался расчет с DFT