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NB_static_gamma_STO-3G_HF.out
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2016.2 (2016)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2016.2 (2016), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Mon Nov 19 17:45:09 2018
Host name : Mechanist
* Work memory size : 64000000 = 488.28 megabytes.
* Directories for basis set searches:
1) /home/Main/dalton/build_gnu_builtin_2016
2) /home/Main/dalton/build_gnu_builtin_2016/basis
Compilation information
-----------------------
Who compiled | Main
Host | Mechanist
System | Linux-4.4.0-17134-Microsoft
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | OFF
MPI | OFF
Fortran compiler | /home/Main/psi4conda/bin/gfortran
Fortran compiler version | GNU Fortran (GCC) 5.2.0
C compiler | /home/Main/psi4conda/bin/gcc
C compiler version | gcc (GCC) 5.2.0
C++ compiler | /home/Main/psi4conda/bin/g++
C++ compiler version | g++ (GCC) 5.2.0
Static linking | OFF
Last Git revision | 130ffaa0613bb3af6cac766fc8183d6df7d68917
Git branch | release/2016
Configuration time | 2018-11-08 14:06:24.912435
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN RESPONSE
.DIRECT
**WAVE FUNCTIONS
.HF
**RESPONSE
*CUBIC
.DIPLEN
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
STO-3G
nitrobenzene
-----------
Atomtypes=4 Angstrom
Charge=6.0 Atoms=6
C_1 -0.0194784352 -1.2244798211 0.4752894730
C_2 -0.0257314473 -1.2560640758 1.8663046834
C_3 -0.0115039155 -0.0663157943 2.5948416816
C_4 0.0090394875 1.1629461939 1.9352966829
C_5 0.0154733241 1.2104596756 0.5447491508
C_6 0.0010841874 0.0120984105 -0.1617701132
Charge=1.0 Atoms=5
H_1 -0.0417843259 -2.2108134798 2.3808725858
H_2 -0.0164106483 -0.0971880917 3.6796111085
H_3 0.0200123546 2.0868927000 2.5034415380
H_4 0.0313007442 2.1478217652 0.0048128727
H_5 -0.0300882075 -2.1296554531 -0.1171385792
Charge=7.0 Atoms=1
N 0.0078379201 0.0542356668 -1.6422211155
Charge=8.0 Atoms=2
O_a -0.0047347680 -1.0136690244 -2.2395196833
O_b 0.0255734764 1.1543720138 -2.1777012764
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
AO-direct calculation (in sections where implemented)
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
Dynamic molecular response properties section will be executed (RESPONSE module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: nitrobenzene
2: -----------
------------------------------------------------------------------------
Coordinates are entered in Angstrom and converted to atomic units.
- Conversion factor : 1 bohr = 0.52917721 A
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 6
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/Main/dalton/build_gnu_builtin_2016/basis/STO-3G"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 5
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/Main/dalton/build_gnu_builtin_2016/basis/STO-3G"
Atomic type no. 3
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/Main/dalton/build_gnu_builtin_2016/basis/STO-3G"
Atomic type no. 4
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/Main/dalton/build_gnu_builtin_2016/basis/STO-3G"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(1)
Symmetry Independent Centres
----------------------------
8 : 0.00055266 -2.04951907 -4.20498269 Isotope 1
8 : -0.00055648 2.04954986 -4.20498111 Isotope 1
7 : 0.00000746 0.00001087 -3.13421683 Isotope 1
6 : 0.00002045 -0.00002582 -0.33540782 Isotope 1
6 : 0.00022357 2.30183734 0.93464335 Isotope 1
6 : -0.00025498 -2.30187704 0.93459076 Isotope 1
6 : -0.00028498 -2.28678482 3.56388930 Isotope 1
6 : 0.00028070 2.28681290 3.56391605 Isotope 1
6 : 0.00001960 -0.00000813 4.87599494 Isotope 1
1 : 0.00043851 4.04364237 -0.13577450 Isotope 1
1 : -0.00038068 -4.04373459 -0.13573681 Isotope 1
1 : -0.00065315 -4.06280277 4.58732407 Isotope 1
1 : 0.00039208 4.06282622 4.58736221 Isotope 1
1 : 0.00010825 -0.00002841 6.92676304 Isotope 1
No symmetry elements were found.
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(1)
@ Represented as: C1
Isotopic Masses
---------------
C_1 12.000000
C_2 12.000000
C_3 12.000000
C_4 12.000000
C_5 12.000000
C_6 12.000000
H_1 1.007825
H_2 1.007825
H_3 1.007825
H_4 1.007825
H_5 1.007825
N 14.003074
O_a 15.994915
O_b 15.994915
Total mass: 123.032029 amu
Natural abundance: 92.716 %
Center-of-mass coordinates (a.u.): 0.000000 -0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 4
Total number of atoms: 14
Basis set used is "STO-3G" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C_ 6 6.0000 15 5 [6s3p|2s1p]
H_ 5 1.0000 3 1 [3s|1s]
N 1 7.0000 15 5 [6s3p|2s1p]
O_ 2 8.0000 15 5 [6s3p|2s1p]
----------------------------------------------------------------------
total: 14 64.0000 150 50
----------------------------------------------------------------------
Threshold for neglecting AO integrals: 1.00D-12
Interatomic separations (in Angstrom):
--------------------------------------
C_1 C_2 C_3 C_4 C_5 C_6
------ ------ ------ ------ ------ ------
C_1 : 0.000000
C_2 : 1.391388 0.000000
C_3 : 2.415349 1.395159 0.000000
C_4 : 2.798613 2.420244 1.395173 0.000000
C_5 : 2.436181 2.798561 2.415318 1.391374 0.000000
C_6 : 1.391184 2.392079 2.757756 2.392113 1.391203 0.000000
H_1 : 2.145833 1.084705 2.155358 3.403436 3.883264 3.377604
H_2 : 3.396833 2.152013 1.085220 2.152027 3.396810 3.842975
H_3 : 3.883317 3.403439 2.155378 1.084706 2.145840 3.377645
H_4 : 3.405341 3.880057 3.407710 2.167312 1.081864 2.142423
H_5 : 1.081863 2.167309 3.407720 3.880109 3.405369 2.142446
N : 2.473805 3.745366 4.238822 3.745380 2.473813 1.481066
O_a : 2.723022 4.113027 4.926314 4.708177 3.563609 2.317170
O_b : 3.563611 4.708165 4.926319 4.113040 2.723047 2.317189
H_1 H_2 H_3 H_4 H_5 N
------ ------ ------ ------ ------ ------
H_1 : 0.000000
H_2 : 2.480882 0.000000
H_3 : 4.299898 2.480909 0.000000
H_4 : 4.964746 4.306563 2.499397 0.000000
H_5 : 2.499357 4.306555 4.964799 4.279656 0.000000
N : 4.617163 5.324041 4.617181 2.663902 2.663962 0.000000
O_a : 4.773107 5.989673 5.666549 3.877287 2.398035 1.223660
O_b : 5.666534 5.989681 4.773125 2.397987 3.877351 1.223664
O_a O_b
------ ------
O_a : 0.000000
O_b : 2.169134 0.000000
Max interatomic separation is 5.9897 Angstrom ( 11.3189 Bohr)
between atoms 14 and 8, "O_b " and "H_2 ".
Min HX interatomic separation is 1.0819 Angstrom ( 2.0444 Bohr)
Min YX interatomic separation is 1.2237 Angstrom ( 2.3124 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: C_2 C_1 1.391388
bond distance: C_3 C_2 1.395159
bond distance: C_4 C_3 1.395173
bond distance: C_5 C_4 1.391374
bond distance: C_6 C_1 1.391184
bond distance: C_6 C_5 1.391203
bond distance: H_1 C_2 1.084705
bond distance: H_2 C_3 1.085220
bond distance: H_3 C_4 1.084706
bond distance: H_4 C_5 1.081864
bond distance: H_5 C_1 1.081863
bond distance: N C_6 1.481066
bond distance: O_a N 1.223660
bond distance: O_b N 1.223664
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: C_2 C_1 C_6 118.558
bond angle: C_2 C_1 H_5 121.899
bond angle: C_6 C_1 H_5 119.544
bond angle: C_1 C_2 C_3 120.175
bond angle: C_1 C_2 H_1 119.624
bond angle: C_3 C_2 H_1 120.201
bond angle: C_2 C_3 C_4 120.308
bond angle: C_2 C_3 H_2 119.846
bond angle: C_4 C_3 H_2 119.846
bond angle: C_3 C_4 C_5 120.173
bond angle: C_3 C_4 H_3 120.202
bond angle: C_5 C_4 H_3 119.626
bond angle: C_4 C_5 C_6 118.560
bond angle: C_4 C_5 H_4 121.900
bond angle: C_6 C_5 H_4 119.540
bond angle: C_1 C_6 C_5 122.226
bond angle: C_1 C_6 N 118.888
bond angle: C_5 C_6 N 118.887
bond angle: C_6 N O_a 117.584
bond angle: C_6 N O_b 117.585
bond angle: O_a N O_b 124.831
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 126.930795 0.000000 -0.000000 1.000000
IB 393.848327 0.000000 1.000000 0.000000
IC 520.779114 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is planar.
A B C
3981.5319 1283.1818 970.4287 MHz
0.132810 0.042802 0.032370 cm-1
@ Nuclear repulsion energy : 412.292741078747 Hartree
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
- Using defaults, no **INTEGRALS input found
Default print level: 1
* Nuclear model: Point charge
Calculation of one-electron Hamiltonian integrals.
Center of mass (bohr): 0.000000000000 -0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 -0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 -0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 50
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.684973 -20.683624 -15.677412 -11.364913 -11.354591
-11.354249 -11.347760 -11.347628 -11.344081 -2.025966
-1.861338 -1.530803 -1.383369 -1.362625 -1.019537
-0.986977 -0.924384 -0.896487 -0.821334 -0.739037
-0.672143 -0.665211 -0.605148 -0.585528 -0.572246
-0.534940 -0.491629 -0.480032 -0.477420 -0.473551
-0.409819 -0.403823 -0.343893 -0.249359 -0.237974
-0.223681 -0.197499 -0.179251 -0.167734 -0.133272
-0.121678 -0.121437 -0.119749 -0.116848 -0.100607
-0.098836 -0.098364 -0.093445 -0.082545 -0.074449
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Mon Nov 19 17:45:09 2018
Host name : Mechanist
Title lines from ".mol" input file:
nitrobenzene
-----------
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ Restricted, closed shell Hartree-Fock calculation.
@ Time-dependent Hartree-Fock calculation (random phase approximation).
Fock matrices are calculated directly without use of integrals on disk.
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
@ Wave function type --- HF ---
@ Number of closed shell electrons 64
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 1 (point group: C1 )
@ Reference state symmetry 1 (irrep name : A )
Orbital specifications
======================
@ Abelian symmetry species All | 1
@ | A
--- | ---
@ Occupied SCF orbitals 32 | 32
@ Secondary orbitals 18 | 18
@ Total number of orbitals 50 | 50
@ Number of basis functions 50 | 50
Optimization information
========================
@ Number of configurations 1
@ Number of orbital rotations 576
------------------------------------------
@ Total number of variables 577
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-05
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Iter Total energy Error norm Delta(E) DIIS dim.
-----------------------------------------------------------------------------
1 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 1 T 8.75D-01 8.96D-01
@ 1 -427.833243110 2.96696D+00 -4.28D+02 1
Virial theorem: -V/T = 2.005978
@ MULPOP C_1 0.19; C_2 0.18; C_3 0.22; C_4 0.18; C_5 0.19; C_6 0.36; H_1 -0.15; H_2 -0.15; H_3 -0.15; H_4 -0.14;
@ H_5 -0.14; N 1.32; O_a -0.94; O_b -0.94;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
2 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 2 T 8.75D-01 8.86D-01
@ 2 -428.531100246 8.96134D-01 -6.98D-01 2
Virial theorem: -V/T = 2.008577
@ MULPOP C_1 -0.02; C_2 -0.01; C_3 -0.01; C_4 -0.01; C_5 -0.02; C_6 -0.05; H_1 0.07; H_2 0.07; H_3 0.07; H_4 0.11;
@ H_5 0.11; N -0.22; O_a -0.04; O_b -0.04;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
3 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 3 T 8.28D-01 8.42D-01
@ 3 -428.585857343 1.54814D-01 -5.48D-02 3
Virial theorem: -V/T = 2.008884
@ MULPOP C_1 -0.06; C_2 -0.07; C_3 -0.06; C_4 -0.07; C_5 -0.06; C_6 0.11; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.11;
@ H_5 0.11; N 0.18; O_a -0.21; O_b -0.21;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
4 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 4 F 9.53D-01 9.62D-01
@ 4 -428.588979731 4.98377D-02 -3.12D-03 4
Virial theorem: -V/T = 2.008951
@ MULPOP C_1 -0.05; C_2 -0.05; C_3 -0.04; C_4 -0.05; C_5 -0.05; C_6 0.06; H_1 0.07; H_2 0.07; H_3 0.07; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
5 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 5 T 9.69D-01 9.60D-01
@ 5 -428.589360203 1.39996D-02 -3.80D-04 5
Virial theorem: -V/T = 2.008923
@ MULPOP C_1 -0.05; C_2 -0.06; C_3 -0.05; C_4 -0.06; C_5 -0.05; C_6 0.08; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
-----------------------------------------------------------------------------
6 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 6 T 9.06D-01 9.34D-01
@ 6 -428.589386792 3.53594D-03 -2.66D-05 6
Virial theorem: -V/T = 2.008921
@ MULPOP C_1 -0.05; C_2 -0.06; C_3 -0.05; C_4 -0.06; C_5 -0.05; C_6 0.07; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
-----------------------------------------------------------------------------
7 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 7 T 9.06D-01 9.25D-01
@ 7 -428.589388661 9.20607D-04 -1.87D-06 7
Virial theorem: -V/T = 2.008920
@ MULPOP C_1 -0.05; C_2 -0.06; C_3 -0.05; C_4 -0.06; C_5 -0.05; C_6 0.07; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
-----------------------------------------------------------------------------
8 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 8 T 9.06D-01 9.15D-01
@ 8 -428.589388799 4.22781D-04 -1.38D-07 8
Virial theorem: -V/T = 2.008919
@ MULPOP C_1 -0.05; C_2 -0.06; C_3 -0.05; C_4 -0.06; C_5 -0.05; C_6 0.07; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
-----------------------------------------------------------------------------
9 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 9 T 8.75D-01 8.89D-01
@ 9 -428.589388835 1.51722D-04 -3.58D-08 8
Virial theorem: -V/T = 2.008919
@ MULPOP C_1 -0.05; C_2 -0.06; C_3 -0.05; C_4 -0.06; C_5 -0.05; C_6 0.07; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
-----------------------------------------------------------------------------
10 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 10 T 8.75D-01 8.78D-01
@ 10 -428.589388842 4.21155D-05 -7.16D-09 8
Virial theorem: -V/T = 2.008919
@ MULPOP C_1 -0.05; C_2 -0.06; C_3 -0.05; C_4 -0.06; C_5 -0.05; C_6 0.07; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
-----------------------------------------------------------------------------
11 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 11 T 8.44D-01 8.42D-01
@ 11 -428.589388842 1.92604D-05 -5.76D-10 8
Virial theorem: -V/T = 2.008919
@ MULPOP C_1 -0.05; C_2 -0.06; C_3 -0.05; C_4 -0.06; C_5 -0.05; C_6 0.07; H_1 0.08; H_2 0.08; H_3 0.08; H_4 0.10;
@ H_5 0.10; N 0.17; O_a -0.20; O_b -0.20;
-----------------------------------------------------------------------------
12 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 12 T 7.97D-01 8.02D-01
@ 12 -428.589388842 7.27479D-06 2.25D-10 8
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -428.589388842214 7.27D-06
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 64
Orbital occupations : 32
Sym Hartree-Fock orbital energies
1 A -20.25515697 -20.25513686 -15.65461746 -11.10605600 -11.07288208
-11.07283431 -11.06674832 -11.06292415 -11.06286121 -1.51374307
-1.29355267 -1.13544910 -1.02143086 -0.99151795 -0.88349143
-0.80527734 -0.75369584 -0.69364919 -0.64283959 -0.63987846
-0.61396995 -0.59426238 -0.57010969 -0.56317180 -0.49072755
-0.48659063 -0.46679465 -0.35400296 -0.34402279 -0.31576452
-0.31343254 -0.27826720 0.17890226 0.23721990 0.28660313
0.47704167 0.48719920 0.58360754 0.61546907 0.66754958
0.69582005 0.69994558 0.75975984 0.80679266 0.83045462
0.85588336 0.86028744 0.93989573 1.06977727 1.11091565
E(LUMO) : 0.17890226 au (symmetry 1)
- E(HOMO) : -0.27826720 au (symmetry 1)
------------------------------------------
gap : 0.45716945 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 10.609 10.776
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A in C1 )
@ Total charge of molecule: 0
@ Final HF energy: -428.589388842214
@ Nuclear repulsion: 412.292741078747
@ Electronic energy: -840.882129920962
@ Final gradient norm: 0.000007274795
Date and time (Linux) : Mon Nov 19 17:45:19 2018
Host name : Mechanist
File label for MO orbitals: 19Nov18 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C_1 :1s 0.0000 0.0000 0.0000 -0.0047 0.7259 -0.6761 0.0037
2 C_1 :1s -0.0001 0.0000 -0.0002 0.0069 0.0264 -0.0251 0.0001
6 C_2 :1s -0.0000 0.0000 -0.0000 0.0007 0.0136 -0.0076 0.0357
11 C_3 :1s 0.0000 -0.0000 -0.0000 0.0011 -0.0002 0.0057 0.9910
12 C_3 :1s -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0358
16 C_4 :1s 0.0000 0.0000 -0.0000 0.0007 -0.0131 -0.0085 0.0357
21 C_5 :1s -0.0000 0.0000 0.0000 -0.0047 -0.6761 -0.7260 0.0037
22 C_5 :1s 0.0001 0.0000 -0.0002 0.0069 -0.0246 -0.0269 0.0001
26 C_6 :1s -0.0000 0.0000 -0.0005 -0.9922 -0.0002 0.0055 0.0012
27 C_6 :1s -0.0000 0.0002 0.0049 -0.0353 -0.0004 0.0106 -0.0001
36 N :1s -0.0001 0.0007 -0.9937 -0.0005 -0.0000 0.0000 0.0000
37 N :1s 0.0012 -0.0085 -0.0296 0.0053 0.0000 -0.0004 -0.0001
41 O_a :1s -0.7918 0.6016 -0.0004 -0.0000 0.0000 -0.0000 0.0000
42 O_a :1s -0.0195 0.0150 0.0053 -0.0000 0.0001 0.0000 0.0000
46 O_b :1s 0.6016 0.7918 -0.0004 -0.0000 -0.0000 -0.0000 0.0000
47 O_b :1s 0.0148 0.0197 0.0053 -0.0000 -0.0001 0.0000 0.0000
Orbital 8 9 10 11 12 13 14
1 C_1 :1s 0.0127 -0.0078 -0.0058 0.0055 0.1060 -0.0314 0.1301
2 C_1 :1s 0.0054 -0.0056 0.0138 -0.0131 -0.2675 0.0849 -0.3503
4 C_1 :2py -0.0000 -0.0002 0.0062 -0.0020 -0.0637 0.0531 0.0041
5 C_1 :2pz 0.0031 -0.0033 -0.0054 0.0064 -0.0201 -0.0967 -0.0656
6 C_2 :1s -0.6905 0.7114 -0.0007 0.0008 0.0932 0.0859 0.1240
7 C_2 :1s -0.0253 0.0267 0.0017 -0.0021 -0.2336 -0.2271 -0.3330
9 C_2 :2py -0.0007 0.0010 0.0001 0.0000 -0.0477 -0.0645 0.0090
10 C_2 :2pz 0.0006 -0.0004 -0.0010 0.0012 0.0349 -0.0496 0.0717
11 C_3 :1s -0.0008 -0.0493 -0.0003 -0.0000 0.0896 0.1340 0.0000
12 C_3 :1s -0.0002 -0.0119 0.0007 -0.0000 -0.2256 -0.3560 -0.0000
14 C_3 :2py -0.0054 0.0001 -0.0000 0.0005 0.0000 -0.0000 0.1262
15 C_3 :2pz 0.0001 0.0034 -0.0003 0.0000 0.0564 0.0446 0.0000
16 C_4 :1s 0.7122 0.6897 -0.0007 -0.0008 0.0932 0.0859 -0.1240
17 C_4 :1s 0.0261 0.0259 0.0017 0.0021 -0.2336 -0.2272 0.3330
19 C_4 :2py -0.0007 -0.0009 -0.0001 0.0000 0.0477 0.0645 0.0090
20 C_4 :2pz -0.0006 -0.0004 -0.0010 -0.0012 0.0349 -0.0495 -0.0717
21 C_5 :1s -0.0130 -0.0074 -0.0058 -0.0055 0.1060 -0.0314 -0.1301
22 C_5 :1s -0.0056 -0.0054 0.0138 0.0131 -0.2675 0.0849 0.3504
24 C_5 :2py 0.0000 0.0002 -0.0062 -0.0020 0.0637 -0.0531 0.0041
25 C_5 :2pz -0.0032 -0.0032 -0.0054 -0.0064 -0.0201 -0.0967 0.0655
26 C_6 :1s 0.0000 0.0011 -0.0297 0.0000 0.1256 -0.1318 -0.0000
27 C_6 :1s 0.0000 0.0005 0.0595 0.0000 -0.3214 0.3569 0.0000
29 C_6 :2py 0.0002 -0.0000 0.0000 0.0165 0.0000 -0.0000 0.1498
30 C_6 :2pz -0.0000 -0.0001 -0.0341 -0.0000 -0.0468 -0.0559 -0.0000
31 H_1 :1s 0.0047 -0.0049 0.0001 -0.0003 -0.0389 -0.0532 -0.0874
32 H_2 :1s 0.0000 0.0005 0.0001 0.0000 -0.0375 -0.0845 -0.0000
33 H_3 :1s -0.0048 -0.0048 0.0001 0.0003 -0.0389 -0.0532 0.0874
34 H_4 :1s 0.0002 0.0001 0.0032 0.0072 -0.0446 0.0238 0.0906
35 H_5 :1s -0.0002 0.0001 0.0032 -0.0072 -0.0446 0.0238 -0.0906
36 N :1s 0.0000 0.0000 -0.1779 -0.0000 0.0117 -0.0469 -0.0000
37 N :1s -0.0000 -0.0001 0.5471 0.0000 -0.0444 0.1792 0.0000
39 N :2py -0.0000 0.0000 -0.0000 0.3440 -0.0000 -0.0000 -0.0073
40 N :2pz -0.0000 -0.0001 -0.0778 -0.0000 -0.1217 0.2479 0.0000
41 O_a :1s -0.0000 0.0000 -0.1169 0.1588 -0.0264 0.0501 -0.0097
42 O_a :1s 0.0000 -0.0000 0.3756 -0.5556 0.0988 -0.1979 0.0386
44 O_a :2py -0.0000 0.0000 0.1072 -0.0816 0.0178 -0.0197 0.0052
45 O_a :2pz 0.0000 -0.0000 0.0549 -0.0656 -0.0126 0.0436 -0.0057
46 O_b :1s 0.0000 0.0000 -0.1169 -0.1588 -0.0264 0.0501 0.0097
47 O_b :1s -0.0000 -0.0000 0.3756 0.5556 0.0988 -0.1979 -0.0386
49 O_b :2py -0.0000 -0.0000 -0.1072 -0.0816 -0.0178 0.0197 0.0052
50 O_b :2pz -0.0000 -0.0000 0.0549 0.0656 -0.0126 0.0436 0.0057
Orbital 15 16 17 18 19 20 21
1 C_1 :1s 0.0870 0.0937 -0.0191 -0.0175 0.0000 0.0495 0.0157
2 C_1 :1s -0.2447 -0.2740 0.0616 0.0643 -0.0001 -0.1671 -0.0557
3 C_1 :2px -0.0000 -0.0000 -0.0000 -0.0000 -0.0752 0.0000 0.0001
4 C_1 :2py -0.0030 -0.0080 -0.1980 -0.1571 0.0001 0.0931 0.1594
5 C_1 :2pz -0.0329 0.1496 0.1233 -0.1352 -0.0001 0.1328 -0.1901
6 C_2 :1s -0.0034 -0.1026 -0.0688 0.0095 -0.0000 -0.0496 -0.0081
7 C_2 :1s 0.0122 0.3010 0.2117 -0.0231 0.0000 0.1599 0.0276
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