************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( 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 Dalton2017.alpha (2017), 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) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) 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) : Sun Jan 26 08:40:54 2020 Host name : nazare088.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 *CCEXCI .NCCEXCI 1 1 1 1 1 1 1 1 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 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) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.45740753 Isotope 1 6 : 0.00000000 0.00000000 -1.94259247 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9425924672 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4574075328 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.194437 0.000000 1.000000 0.000000 IC 22.194437 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22770.53 MHz ( 0.759543 cm-1) @ Nuclear repulsion energy : 14.117647058824 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives 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 ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00370546 0.00941834 0.03141619 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673056 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.66 seconds Total CPU time used in HERMIT: 5.00 seconds Total wall time used in HERMIT: 1.26 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 1 1 1 1 NCCEXCI for triplet: 1 1 1 1 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 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 -20.681356 -11.338967 -1.339136 -0.796680 -0.545386 -0.303374 Huckel EWMO eigenvalues for symmetry : 2 -0.638440 -0.384660 Huckel EWMO eigenvalues for symmetry : 3 -0.638440 -0.384660 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sun Jan 26 08:40:56 2020 Host name : nazare088.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 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-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.22 seconds WALL time used in FORMSUP is 0.63 seconds @ 1 -112.082846680 2.46D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.989437 @ MULPOP C 1.21; O -1.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.530454247 4.17D+00 5.52D-01 5 1 1 0 Virial theorem: -V/T = 2.026373 @ MULPOP C -0.99; O 0.99; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.364890722 8.70D-01 -8.34D-01 5 1 1 0 Virial theorem: -V/T = 2.014670 @ MULPOP C 0.11; O -0.11; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.413380652 1.10D-01 -4.85D-02 5 1 1 0 Virial theorem: -V/T = 2.008505 @ MULPOP C 0.43; O -0.43; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.417926337 1.13D-01 -4.55D-03 5 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 2.008169 @ MULPOP C 0.47; O -0.47; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.421143148 9.30D-02 -3.22D-03 5 1 1 0 Virial theorem: -V/T = 2.008154 @ MULPOP C 0.47; O -0.47; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.430524005 6.52D-02 -9.38D-03 5 1 1 0 Virial theorem: -V/T = 2.007085 @ MULPOP C 0.42; O -0.42; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -112.430586178 3.85D-02 -6.22D-05 5 1 1 0 Virial theorem: -V/T = 2.006983 @ MULPOP C 0.45; O -0.45; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -112.431085566 1.98D-02 -4.99D-04 5 1 1 0 Virial theorem: -V/T = 2.006468 @ MULPOP C 0.43; O -0.43; 9 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 10 -112.431135638 1.86D-03 -5.01D-05 5 1 1 0 Virial theorem: -V/T = 2.006558 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 11 -112.431136665 2.56D-04 -1.03D-06 5 1 1 0 Virial theorem: -V/T = 2.006536 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 12 -112.431136672 9.87D-05 -6.88D-09 5 1 1 0 Virial theorem: -V/T = 2.006537 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 13 -112.431136674 5.04D-05 -1.54D-09 5 1 1 0 Virial theorem: -V/T = 2.006536 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 14 -112.431136674 1.07D-05 -3.91D-10 5 1 1 0 Virial theorem: -V/T = 2.006536 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 15 -112.431136674 3.09D-07 -2.07D-11 5 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -112.431136674015 3.09D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.61767205 -11.52985810 -1.21698520 -0.81205430 -0.47986741 0.12890882 0.17963533 0.28371967 0.48265609 0.53879573 0.70852175 0.77939661 0.84143141 1.12865786 1.28102470 1.57103776 1.67194197 1.86155748 1.89961068 1.90405562 2.03378661 2.19735231 2.38595219 3.15776971 3.50286431 2 B1 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371 0.94672882 1.43705419 1.72017089 1.80994515 1.96133149 2.22532488 2.32094986 3.48394567 3.59656561 3.92561146 4.15130870 4.45137330 4.99216886 5.54108563 6.07471595 6.12097317 3 B2 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371 0.94672882 1.43705419 1.72017089 1.80994515 1.96133149 2.22532488 2.32094986 3.48394567 3.59656561 3.92561146 4.15130870 4.45137330 4.99216886 5.54108563 6.07471595 6.12097317 4 A2 0.53879573 1.28102470 1.67194197 1.89961068 3.50286431 3.73294261 4.19115160 4.95651324 5.11175596 6.16089793 7.30673271 9.38935552 9.39880058 11.54926031 12.18357135 21.36045665 E(LUMO) : -0.02411795 au (symmetry 2) - E(HOMO) : -0.47512981 au (symmetry 3) ------------------------------------------ gap : 0.45101186 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.168 1.123 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.431136674015 @ Nuclear repulsion: 14.117647058824 @ Electronic energy: -126.548783732839 @ Final gradient norm: 0.000000308635 Date and time (Linux) : Sun Jan 26 08:40:57 2020 Host name : nazare088.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 26Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0019 -0.0029 0.0037 -0.0024 -0.0017 0.0121 2 C :s 0.0002 0.0050 0.2016 -0.9738 -0.1352 0.3471 -0.2329 3 C :s 0.0004 0.0064 -0.0080 -0.0130 0.0122 0.2511 -1.3108 4 C :s -0.0011 -0.0155 0.0053 -0.0364 -0.0049 0.0594 -0.2077 5 C :s 0.0000 -0.0055 -0.0144 0.1064 -0.1110 -0.5417 6.0199 6 C :pz 0.0001 0.0126 0.1091 0.0744 0.7951 0.5086 0.2780 7 C :pz 0.0004 -0.0070 0.0059 -0.0067 -0.0073 0.1591 -0.1669 8 C :pz -0.0016 -0.0074 -0.0308 0.0017 0.0047 -0.7244 0.8217 9 C :pz -0.0000 -0.0031 -0.0143 0.0019 -0.0631 0.9509 0.0502 10 C :dxx -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227 11 C :dyy -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227 12 C :dzz 0.0001 -0.0015 0.0011 -0.0042 -0.0002 0.0024 0.0195 13 C :dxx 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777 14 C :dyy 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777 15 C :dzz -0.0006 0.0070 0.0061 0.0093 0.0221 -0.0148 -0.2831 16 C :dxx 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178 17 C :dyy 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178 18 C :dzz -0.0002 0.0015 0.0019 -0.0076 0.0167 0.2224 -0.8973 22 C :fxxz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803 23 C :fyyz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803 24 C :fzzz 0.0001 0.0006 0.0043 -0.0012 -0.0021 0.0837 -0.0791 26 C :g500 -0.0001 -0.0006 0.0010 -0.0019 0.0004 -0.0055 0.0119 27 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109 29 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109 31 O :s 1.0016 0.0000 -0.0066 -0.0002 -0.0026 -0.0055 -0.0058 32 O :s 0.0053 0.0002 0.9157 0.2677 -0.1713 -0.2189 -0.1545 33 O :s 0.0004 -0.0001 0.0054 0.0052 0.0051 0.0532 0.0606 34 O :s -0.0034 -0.0001 -0.0103 -0.0013 0.0040 0.1903 0.1775 35 O :s -0.0020 0.0000 0.0001 0.0377 -0.1257 -1.1278 -1.0352 36 O :pz -0.0080 0.0002 -0.0192 0.1825 -0.5114 0.6079 0.1265 37 O :pz 0.0052 -0.0012 0.0028 -0.0037 -0.0023 0.1130 0.1358 38 O :pz 0.0019 0.0030 -0.0163 -0.0004 0.0338 -0.4619 -0.5467 39 O :pz 0.0017 0.0001 0.0018 -0.0067 -0.0312 0.6346 0.4083 46 O :dxx 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863 47 O :dyy 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863 48 O :dzz 0.0007 -0.0005 0.0036 -0.0071 0.0227 0.0545 0.0626 52 O :fxxz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565 53 O :fyyz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565 54 O :fzzz 0.0001 -0.0002 0.0007 0.0013 -0.0070 0.0554 0.0639 Orbital 8 9 10 11 12 13 14 1 C :s -0.0006 0.0091 0.0000 -0.0298 0.0583 -0.0212 0.0247 2 C :s 0.1623 0.0316 0.0000 -0.2799 0.8139 -0.2675 0.2370 3 C :s 0.2070 0.1104 -0.0000 0.7063 -3.1570 1.0769 -1.1900 4 C :s 0.4357 -0.7833 -0.0000 -0.4962 2.6125 -1.7955 1.5197 5 C :s -2.3092 0.4730 -0.0000 0.5702 8.4260 0.8321 0.1118 6 C :pz 0.5753 0.0112 0.0000 -0.0674 -0.0954 0.7749 0.8163 7 C :pz -0.7877 0.5095 0.0000 -0.7318 -0.2892 1.0866 3.7381 8 C :pz 3.5816 -2.2017 -0.0000 3.5205 1.4071 -4.7066 -15.4664 9 C :pz -2.5087 0.1736 -0.0000 0.9112 1.0969 2.2405 0.0519 10 C :dxx 0.0112 0.0195 -0.1999 0.0318 0.0136 -0.1107 0.1047 11 C :dyy 0.0112 0.0195 0.1999 0.0318 0.0136 -0.1107 0.1047 12 C :dzz -0.0190 -0.0628 -0.0000 -0.0720 0.1107 0.1683 -0.2118 13 C :dxx -0.0328 -0.0965 1.0326 -0.0528 -0.4740 0.7057 -0.7275 14 C :dyy -0.0328 -0.0965 -1.0326 -0.0528 -0.4740 0.7057 -0.7275 15 C :dzz 0.1465 0.3337 0.0000 0.4529 -0.9801 -0.7290 0.9575 16 C :dxx 0.2854 0.0604 -0.6519 0.4770 -2.0800 0.0094 -0.2071 17 C :dyy 0.2854 0.0604 0.6519 0.4770 -2.0800 0.0094 -0.2071 18 C :dzz 0.0224 -0.6179 -0.0000 0.5463 -1.3510 1.5754 -1.8343 19 C :fxxz -0.0210 0.0059 -0.0004 -0.0142 -0.0065 0.0322 0.0745 20 C :fyyz -0.0210 0.0059 0.0004 -0.0142 -0.0065 0.0322 0.0745 21 C :fzzz -0.0180 0.0144 -0.0000 -0.0230 -0.0105 0.0236 0.0682 22 C :fxxz -0.3641 0.2321 0.0006 -0.3392 -0.1412 0.5159 1.5991 23 C :fyyz -0.3641 0.2321 -0.0006 -0.3392 -0.1412 0.5159 1.5991 24 C :fzzz -0.3880 0.1640 0.0000 -0.2978 -0.1196 0.5530 1.6518 25 C :g500 0.0058 0.0104 -0.0963 0.0165 -0.0041 -0.0479 0.0474 26 C :g500 0.0116 0.0208 -0.0000 0.0329 -0.0083 -0.0959 0.0947 27 C :g500 -0.0025 -0.0143 -0.0955 -0.0189 0.0356 0.0325 -0.0556 28 C :g500 0.0058 0.0104 0.0963 0.0165 -0.0041 -0.0479 0.0474 29 C :g500 -0.0025 -0.0143 0.0955 -0.0189 0.0356 0.0325 -0.0556 30 C :g500 -0.0100 -0.0312 -0.0000 -0.0313 0.0417 0.0823 -0.1009 31 O :s 0.0224 -0.0773 -0.0000 -0.0859 -0.0520 -0.0524 0.0237 32 O :s 0.0907 -0.0508 -0.0000 -0.1014 -0.0527 -0.1414 0.1388 33 O :s -0.2535 0.8233 -0.0000 0.9747 0.6136 0.5909 -0.1671 34 O :s -0.4517 -0.0131 -0.0000 1.3906 1.0126 1.1325 -0.8264 35 O :s 2.8489 -2.4856 0.0000 -7.8836 -5.5542 -6.5922 4.8803 36 O :pz 0.3436 0.3715 -0.0000 -0.4303 -0.0114 0.2689 -0.2920 37 O :pz -0.1163 -0.5030 0.0000 0.9131 0.1717 -0.2638 0.5104 38 O :pz 0.4839 2.1348 -0.0000 -3.5064 -0.7304 0.9244 -1.9714 39 O :pz -0.5554 -1.6621 -0.0000 3.0418 1.0641 1.1420 -1.5597 40 O :dxx -0.0094 0.0294 -0.0032 0.0337 0.0194 0.0193 -0.0051 41 O :dyy -0.0094 0.0294 0.0032 0.0337 0.0194 0.0193 -0.0051 42 O :dzz -0.0061 0.0284 -0.0000 0.0339 0.0249 0.0232 -0.0164 43 O :dxx -0.0169 0.0625 0.0085 0.0596 0.0447 0.0393 -0.0164 44 O :dyy -0.0169 0.0625 -0.0085 0.0596 0.0447 0.0393 -0.0164 45 O :dzz -0.0227 0.0552 -0.0000 0.0865 0.0359 0.0412 0.0193 46 O :dxx -0.2835 0.5337 -0.0201 0.9921 0.6370 0.6571 -0.3126 47 O :dyy -0.2835 0.5337 0.0201 0.9921 0.6370 0.6571 -0.3126 48 O :dzz -0.2083 0.7166 -0.0000 0.8670 0.5780 0.5520 -0.2650 49 O :fxxz -0.0028 -0.0154 0.0007 0.0153 0.0057 -0.0009 0.0056 50 O :fyyz -0.0028 -0.0154 -0.0007 0.0153 0.0057 -0.0009 0.0056 51 O :fzzz -0.0011 -0.0114 0.0000 0.0124 0.0022 -0.0029 0.0031 52 O :fxxz -0.0429 -0.2364 -0.0016 0.3701 0.0701 -0.1020 0.1792 53 O :fyyz -0.0429 -0.2364 0.0016 0.3701 0.0701 -0.1020 0.1792 54 O :fzzz -0.0578 -0.2502 0.0000 0.3818 0.0850 -0.0925 0.2147 55 O :g500 -0.0030 0.0106 -0.0009 0.0108 0.0063 0.0061 -0.0004 56 O :g500 -0.0061 0.0211 -0.0000 0.0215 0.0126 0.0123 -0.0008 57 O :g500 -0.0061 0.0171 -0.0009 0.0234 0.0158 0.0149 -0.0067 58 O :g500 -0.0030 0.0106 0.0009 0.0108 0.0063 0.0061 -0.0004 59 O :g500 -0.0061 0.0171 0.0009 0.0234 0.0158 0.0149 -0.0067 60 O :g500 -0.0020 0.0071 -0.0000 0.0123 0.0091 0.0090 -0.0096 Orbital 15 13 C :dxx 0.0208 14 C :dyy -0.0208 16 C :dxx 0.0943 17 C :dyy -0.0943 19 C :fxxz 0.0128 20 C :fyyz -0.0128 22 C :fxxz -0.1023 23 C :fyyz 0.1023 40 O :dxx -0.0414 41 O :dyy 0.0414 43 O :dxx 0.1317 44 O :dyy -0.1317 46 O :dxx -0.5107 47 O :dyy 0.5107 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2144 -0.8123 0.5408 -0.0796 0.0660 1.2304 0.0036 2 C :px -0.0036 -0.0707 -1.0300 -0.1091 -0.0702 2.8788 -0.5314 3 C :px 0.0352 0.3656 4.7510 0.5281 0.3235 -12.1997 2.1257 4 C :px -0.0219 -0.3394 -2.0088 0.2434 -0.6390 1.3189 -0.0225 5 C :dxz -0.0025 0.0058 0.0202 -0.1876 -0.3525 0.0008 0.3767 6 C :dxz -0.0080 -0.0263 -0.0966 0.9524 1.8036 0.0063 -2.2194 7 C :dxz -0.0275 0.0240 0.0477 -0.5738 -1.3807 0.0355 0.9475 8 C :fxxx -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143 9 C :fxyy -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143 10 C :fxzz -0.0005 -0.0016 -0.0273 -0.0065 0.0012 0.0611 0.0036 11 C :fxxx -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888 12 C :fxyy -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888 13 C :fxzz -0.0090 -0.0355 -0.4880 -0.0483 -0.0386 1.3235 -0.4042 14 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855 15 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855 16 C :g500 -0.0006 0.0027 0.0095 -0.0902 -0.1662 -0.0007 0.1933 17 O :px -0.8976 0.3155 0.0299 0.6332 -0.2287 0.1291 0.1801 18 O :px -0.0060 0.0441 0.0355 -1.1227 0.7374 -0.1063 0.2172 19 O :px 0.0574 -0.1743 -0.1283 4.2971 -2.7972 0.4065 -0.8040 20 O :px -0.0673 0.1333 0.1522 -1.6046 1.6088 -0.2507 -0.4733 21 O :dxz 0.0017 0.0004 -0.0024 -0.0003 0.0067 0.0044 0.0606 22 O :dxz 0.0026 0.0037 0.0074 0.0028 0.0021 -0.0075 -0.1600 23 O :dxz 0.0142 0.0080 -0.0062 -0.0154 0.0001 0.0142 0.9986 24 O :fxxx -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046 25 O :fxyy -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046 26 O :fxzz -0.0013 0.0010 0.0006 -0.0178 0.0093 -0.0013 0.0020 27 O :fxxx -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960 28 O :fxyy -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960 29 O :fxzz -0.0097 0.0187 0.0137 -0.4763 0.3129 -0.0387 0.1039 Orbital 8 9 10 11 1 C :px -0.0043 0.0000 -0.0773 1.0319 2 C :px -0.1396 0.0000 -0.0337 -2.5270 3 C :px 0.6510 -0.0000 -0.0388 11.7036 4 C :px -0.0432 -0.0000 -0.3997 -1.3318 5 C :dxz -0.9748 0.0000 -0.5174 -0.0326 6 C :dxz 5.9277 -0.0000 3.1906 0.2270 7 C :dxz -1.0167 -0.0000 -0.8688 -0.0741 8 C :fxxx -0.0042 -0.0228 -0.0012 -0.0965 9 C :fxyy -0.0042 0.0685 -0.0012 -0.0965 10 C :fxzz -0.0034 0.0000 0.0268 -0.0989 11 C :fxxx -0.0716 0.2153 0.0837 -1.6863 12 C :fxyy -0.0716 -0.6460 0.0837 -1.6863 13 C :fxzz -0.0864 0.0000 -0.1596 -1.6930 14 C :g500 -0.5016 0.0001 -0.2636 -0.0176 15 C :g500 -0.5016 -0.0002 -0.2636 -0.0176 16 C :g500 -0.5063 0.0000 -0.2608 -0.0193 17 O :px -0.2698 0.0000 0.5576 0.0412 18 O :px -1.4784 -0.0000 3.4956 0.3095 19 O :px 5.5004 0.0000 -12.8602 -1.1111 20 O :px -0.4256 0.0000 1.7142 0.2033 21 O :dxz 0.0303 0.0000 -0.0013 -0.0069 22 O :dxz -0.0951 -0.0000 -0.0284 0.0332 23 O :dxz 0.3931 -0.0000 -0.2843 -0.0526 24 O :fxxx -0.0229 -0.0007 0.0546 0.0025 25 O :fxyy -0.0229 0.0020 0.0546 0.0025 26 O :fxzz -0.0274 -0.0000 0.0514 0.0047 27 O :fxxx -0.6387 0.0047 1.4651 0.1220 28 O :fxyy -0.6387 -0.0140 1.4651 0.1220 29 O :fxzz -0.5990 -0.0000 1.4946 0.0922 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2144 -0.8123 0.5408 0.0796 0.0660 1.2304 0.0036 2 C :py -0.0036 -0.0707 -1.0300 0.1091 -0.0702 2.8788 -0.5314 3 C :py 0.0352 0.3656 4.7510 -0.5281 0.3235 -12.1997 2.1257 4 C :py -0.0219 -0.3394 -2.0088 -0.2434 -0.6390 1.3189 -0.0225 5 C :dyz -0.0025 0.0058 0.0202 0.1876 -0.3525 0.0008 0.3767 6 C :dyz -0.0080 -0.0263 -0.0966 -0.9524 1.8036 0.0063 -2.2194 7 C :dyz -0.0275 0.0240 0.0477 0.5738 -1.3807 0.0355 0.9475 8 C :fxxy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143 9 C :fyyy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143 10 C :fyzz -0.0005 -0.0016 -0.0273 0.0065 0.0012 0.0611 0.0036 11 C :fxxy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888 12 C :fyyy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888 13 C :fyzz -0.0090 -0.0355 -0.4880 0.0483 -0.0386 1.3235 -0.4042 14 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855 15 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855 16 C :g500 -0.0006 0.0027 0.0095 0.0902 -0.1662 -0.0007 0.1933 17 O :py -0.8976 0.3155 0.0299 -0.6332 -0.2287 0.1291 0.1801 18 O :py -0.0060 0.0441 0.0355 1.1227 0.7374 -0.1063 0.2172 19 O :py 0.0574 -0.1743 -0.1283 -4.2971 -2.7972 0.4065 -0.8040 20 O :py -0.0673 0.1333 0.1522 1.6046 1.6088 -0.2507 -0.4733 21 O :dyz 0.0017 0.0004 -0.0024 0.0003 0.0067 0.0044 0.0606 22 O :dyz 0.0026 0.0037 0.0074 -0.0028 0.0021 -0.0075 -0.1600 23 O :dyz 0.0142 0.0080 -0.0062 0.0154 0.0001 0.0142 0.9986 24 O :fxxy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046 25 O :fyyy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046 26 O :fyzz -0.0013 0.0010 0.0006 0.0178 0.0093 -0.0013 0.0020 27 O :fxxy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960 28 O :fyyy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960 29 O :fyzz -0.0097 0.0187 0.0137 0.4763 0.3129 -0.0387 0.1039 Orbital 8 9 10 11 1 C :py -0.0043 -0.0000 -0.0773 1.0319 2 C :py -0.1396 0.0000 -0.0337 -2.5270 3 C :py 0.6510 0.0000 -0.0388 11.7036 4 C :py -0.0432 0.0000 -0.3997 -1.3318 5 C :dyz -0.9748 -0.0000 -0.5174 -0.0326 6 C :dyz 5.9277 0.0000 3.1906 0.2270 7 C :dyz -1.0167 -0.0000 -0.8688 -0.0741 8 C :fxxy -0.0042 0.0685 -0.0012 -0.0965 9 C :fyyy -0.0042 -0.0228 -0.0012 -0.0965 10 C :fyzz -0.0034 -0.0000 0.0268 -0.0989 11 C :fxxy -0.0716 -0.6460 0.0837 -1.6863 12 C :fyyy -0.0716 0.2153 0.0837 -1.6863 13 C :fyzz -0.0864 0.0000 -0.1596 -1.6930 14 C :g500 -0.5016 -0.0002 -0.2636 -0.0176 15 C :g500 -0.5016 0.0001 -0.2636 -0.0176 16 C :g500 -0.5063 0.0000 -0.2608 -0.0193 17 O :py -0.2698 0.0000 0.5576 0.0412 18 O :py -1.4784 0.0000 3.4956 0.3095 19 O :py 5.5004 0.0000 -12.8602 -1.1111 20 O :py -0.4256 0.0000 1.7142 0.2033 21 O :dyz 0.0303 0.0000 -0.0013 -0.0069 22 O :dyz -0.0951 -0.0000 -0.0284 0.0332 23 O :dyz 0.3931 -0.0000 -0.2843 -0.0526 24 O :fxxy -0.0229 0.0020 0.0546 0.0025 25 O :fyyy -0.0229 -0.0007 0.0546 0.0025 26 O :fyzz -0.0274 -0.0000 0.0514 0.0047 27 O :fxxy -0.6387 -0.0140 1.4651 0.1220 28 O :fyyy -0.6387 0.0047 1.4651 0.1220 29 O :fyzz -0.5990 -0.0000 1.4946 0.0922 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3998 0.0001 -1.1504 0.1295 0.6861 2.5900 0.2275 2 C :dxy 2.0651 -0.0416 6.9510 -0.7771 -3.1167 -11.7533 -1.0470 3 C :dxy -1.3038 -0.1886 -1.2394 0.2007 0.3543 1.0365 0.1897 4 C :fxyz -0.0008 -0.0255 -0.0099 -0.1042 0.0116 -0.0021 0.0174 5 C :fxyz 0.0012 0.2046 0.1002 1.0266 0.2127 -0.0614 0.0869 6 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137 7 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137 8 C :g500 -0.1910 0.0078 -0.5957 0.0640 0.2370 1.2675 0.0533 9 O :dxy -0.0063 0.0827 0.0001 -0.0167 0.0127 0.0063 0.0093 10 O :dxy 0.0169 -0.2634 0.0063 0.0267 -0.1348 -0.0689 1.0042 11 O :dxy -0.0401 1.0214 0.0659 -0.3779 0.0110 0.0158 -0.7531 12 O :fxyz 0.0013 0.0005 0.0031 0.0093 -0.0888 0.0260 -0.0067 13 O :fxyz -0.0032 -0.0090 -0.0246 -0.0798 0.9838 -0.2963 0.0581 14 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326 15 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326 16 O :g500 -0.0019 0.0174 0.0001 0.0008 0.0010 -0.0004 0.0357 Orbital 8 9 10 1 C :dxy -0.0000 0.0083 -0.0199 2 C :dxy 0.0000 -0.0305 0.1476 3 C :dxy -0.0000 0.0470 -0.0415 4 C :fxyz -0.0000 0.0758 1.1850 5 C :fxyz 0.0000 0.0317 -0.5803 6 C :g500 -0.2887 -0.1055 -0.0077 7 C :g500 0.2887 -0.1055 -0.0077 8 C :g500 -0.0000 0.6484 -0.0610 9 O :dxy -0.0000 0.0011 -0.0237 10 O :dxy 0.0000 0.1049 0.0430 11 O :dxy 0.0000 -0.1572 0.1126 13 O :fxyz 0.0000 0.2383 -0.1066 16 O :g500 0.0000 0.0276 -0.0265 Total CPU time used in SIRIUS : 3.27 seconds Total wall time used in SIRIUS : 1.15 seconds Date and time (Linux) : Sun Jan 26 08:40:57 2020 Host name : nazare088.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -112.9216177685570273 Iter. 1: Coupled cluster CC2 energy : -112.9193336272705324 Iter. 2: Coupled cluster CC2 energy : -112.9602791009827740 Iter. 3: Coupled cluster CC2 energy : -112.9617920608749273 Iter. 4: Coupled cluster CC2 energy : -112.8613431616166736 Iter. 5: Coupled cluster CC2 energy : -112.7491626924069692 Iter. 6: Coupled cluster CC2 energy : -112.5066992574198110 Iter. 7: Coupled cluster CC2 energy : -112.8173697148534274 Iter. 8: Coupled cluster CC2 energy : -112.6435553614705185 Iter. 9: Coupled cluster CC2 energy : -112.7280991037280842 Iter. 10: Coupled cluster CC2 energy : -112.7976386159430717 Iter. 11: Coupled cluster CC2 energy : -112.7956780282012801 Iter. 12: Coupled cluster CC2 energy : -112.7583184614832561 Iter. 13: Coupled cluster CC2 energy : -112.7840284610953319 Iter. 14: Coupled cluster CC2 energy : -112.8673475349424677 Iter. 15: Coupled cluster CC2 energy : -112.9657680022098702 Iter. 16: Coupled cluster CC2 energy : -112.9782248658290769 Iter. 17: Coupled cluster CC2 energy : -113.1039315673602061 Iter. 18: Coupled cluster CC2 energy : -113.0269202093433023 Iter. 19: Coupled cluster CC2 energy : -113.0760369044754157 Iter. 20: Coupled cluster CC2 energy : -113.0920558254232162 Iter. 21: Coupled cluster CC2 energy : -113.1432874582846893 Iter. 22: Coupled cluster CC2 energy : -113.1127487458711158 Iter. 23: Coupled cluster CC2 energy : -113.1283521996730457 Iter. 24: Coupled cluster CC2 energy : -113.1281302568125824 Iter. 25: Coupled cluster CC2 energy : -113.1287973502308262 Iter. 26: Coupled cluster CC2 energy : -113.1291904986282333 Iter. 27: Coupled cluster CC2 energy : -113.1292069962106268 Iter. 28: Coupled cluster CC2 energy : -113.1300047326266167 Iter. 29: Coupled cluster CC2 energy : -113.1299619374204042 Iter. 30: Coupled cluster CC2 energy : -113.1299643736671641 Iter. 31: Coupled cluster CC2 energy : -113.1299565128929885 Iter. 32: Coupled cluster CC2 energy : -113.1299589306305933 Iter. 33: Coupled cluster CC2 energy : -113.1299588969257286 Iter. 34: Coupled cluster CC2 energy : -113.1299593298259794 Iter. 35: Coupled cluster CC2 energy : -113.1299593845656943 Iter. 36: Coupled cluster CC2 energy : -113.1299595205906598 Iter. 37: Coupled cluster CC2 energy : -113.1299595204562962 CC2 energy converged to within 0.10D-07 is -113.129959520456 Final 2-norm of the CC vector function: 3.27374734D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4311366740 Total MP2 energy: -112.9216177686 Total CC2 energy: -113.1299595205 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750234222 4.7626295871 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.954936098260390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4529 % Double Excitation Contribution : 28.5471 % ||T1||/||T2|| : 1.5821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.575223 | | 3 3 | 1 1 | 307 | | 0.575190 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.193942 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.327236 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.193928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.169060 Printed all double excitations greater than 0.106859 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1435940030 3.9073915855 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.986365517471810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5653 % Double Excitation Contribution (+/-): 3.4630 % / 0.9717 % ||T1||/||T2|| : 4.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.670679 | | 3 3 | 1 1 | 307 | | 0.670714 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.149764 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.042240 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.042235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042118 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2285198911 6.2183425554 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.901439629392357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9110 % Double Excitation Contribution : 14.0890 % ||T1||/||T2|| : 2.4694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077732 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136598 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.118727 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.102428 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.161287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.185376 Printed all double excitations greater than 0.075071 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907193884 5.1897385550 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.939240132019265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1150 % Double Excitation Contribution (+/-): 1.0817 % / 2.8033 % ||T1||/||T2|| : 4.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.244295 | | 2 1 | 1 5 | 125 | | 0.918204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.056644 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.074056 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.044777 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.055366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2285198911 6.2183425554 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.901439629392343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9110 % Double Excitation Contribution : 14.0890 % ||T1||/||T2|| : 2.4694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077732 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.161287 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.102428 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.118727 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.136598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.185376 Printed all double excitations greater than 0.075071 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907193884 5.1897385550 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.939240132019250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1150 % Double Excitation Contribution (+/-): 1.0817 % / 2.8033 % ||T1||/||T2|| : 4.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.244295 | | 3 1 | 1 5 | 125 | | 0.918204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055366 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.044777 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.074056 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.056644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039421 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900918945 5.1726635755 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.939867625991511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3093 % Double Excitation Contribution : 20.6907 % ||T1||/||T2|| : 1.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.613771 | | 3 2 | 1 1 | 81 | | -0.613640 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.182630 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.182673 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.182673 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.182631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.178112 Printed all double excitations greater than 0.090974 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698808971 4.6226943621 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.960078623312597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4638 % Double Excitation Contribution (+/-): 0.6598 % / 4.8764 % ||T1||/||T2|| : 4.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.670074 | | 3 2 | 1 1 | 81 | | 0.670007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.083168 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.083185 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.091148 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.091125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194385 Printed all double excitations greater than 0.047058 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1299595204562962 Iter. 1: Coupled cluster CCSD energy : -112.7552906542146758 Iter. 2: Coupled cluster CCSD energy : -112.9537575629183408 Iter. 3: Coupled cluster CCSD energy : -112.9822369705008640 Iter. 4: Coupled cluster CCSD energy : -112.9701044677571673 Iter. 5: Coupled cluster CCSD energy : -112.9581193505037504 Iter. 6: Coupled cluster CCSD energy : -112.9527513496453679 Iter. 7: Coupled cluster CCSD energy : -112.9505113809783126 Iter. 8: Coupled cluster CCSD energy : -112.9500890846301502 Iter. 9: Coupled cluster CCSD energy : -112.9500054712543715 Iter. 10: Coupled cluster CCSD energy : -112.9500883720791506 Iter. 11: Coupled cluster CCSD energy : -112.9500508970123747 Iter. 12: Coupled cluster CCSD energy : -112.9500601995280249 Iter. 13: Coupled cluster CCSD energy : -112.9500836530742021 Iter. 14: Coupled cluster CCSD energy : -112.9500903860320165 Iter. 15: Coupled cluster CCSD energy : -112.9500954232380394 Iter. 16: Coupled cluster CCSD energy : -112.9500974702840921 Iter. 17: Coupled cluster CCSD energy : -112.9500972748695347 Iter. 18: Coupled cluster CCSD energy : -112.9500974108063929 Iter. 19: Coupled cluster CCSD energy : -112.9500973013572178 Iter. 20: Coupled cluster CCSD energy : -112.9500973238714323 Iter. 21: Coupled cluster CCSD energy : -112.9500973142016278 CCSD energy converged to within 0.10D-07 is -112.950097314202 Final 2-norm of the CC vector function: 1.69344375D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4311366740 Total RSTAR energy: -113.1299595205 Total CCSD energy: -112.9500973142 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1601377147 4.3575688814 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.789959599493628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3409 % Double Excitation Contribution : 10.6591 % ||T1||/||T2|| : 2.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.352787 | | 2 2 | 1 1 | 276 | | 0.594160 | | 3 3 | 1 1 | 307 | | 0.593883 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.130365 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.153089 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130304 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.065408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.189041 Printed all double excitations greater than 0.065297 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0416572515 1.1335514745 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.908440062744745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3616 % Double Excitation Contribution (+/-): 1.3139 % / 1.3244 % ||T1||/||T2|| : 6.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.678589 | | 3 3 | 1 1 | 307 | | 0.678609 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.041435 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.047208 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.041436 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.047210 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032486 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1235826332 3.3628545131 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.826514681024449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3299 % Double Excitation Contribution : 9.6701 % ||T1||/||T2|| : 3.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.923948 | | 2 1 | 2 5 | 126 | | -0.205155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071778 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.168959 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.100222 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190084 Printed all double excitations greater than 0.062194 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0883668287 2.4045837266 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.861730485521633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9840 % Double Excitation Contribution (+/-): 0.3152 % / 1.7008 % ||T1||/||T2|| : 6.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.945156 | | 2 1 | 2 5 | 126 | | -0.215247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.062923 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.050605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1235826332 3.3628545131 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.826514681024449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3299 % Double Excitation Contribution : 9.6701 % ||T1||/||T2|| : 3.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.923948 | | 3 1 | 2 5 | 126 | | -0.205155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071778 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.100222 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.168959 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190084 Printed all double excitations greater than 0.062194 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0883668287 2.4045837266 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.861730485521647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9840 % Double Excitation Contribution (+/-): 0.3152 % / 1.7008 % ||T1||/||T2|| : 6.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.945156 | | 3 1 | 2 5 | 126 | | -0.215247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.050605 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.062923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0778919285 2.1195471942 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.872205385665595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7792 % Double Excitation Contribution : 12.2208 % ||T1||/||T2|| : 2.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.649734 | | 3 2 | 1 1 | 81 | | -0.649599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.090080 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.126114 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.126144 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.126145 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.126112 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.090099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.187381 Printed all double excitations greater than 0.069916 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0626785207 1.7055693080 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.887418793517497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8208 % Double Excitation Contribution (+/-): 0.4791 % / 2.7001 % ||T1||/||T2|| : 5.5186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.682161 | | 3 2 | 1 1 | 81 | | 0.682093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.051566 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046809 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046815 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.058117 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058109 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.051571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035660 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.9500973142016278 Iter. 1: Coupled cluster CC3 energy : -113.0332463869170851 Iter. 2: Coupled cluster CC3 energy : -113.0271927646631269 Iter. 3: Coupled cluster CC3 energy : -113.0615072727274537 Iter. 4: Coupled cluster CC3 energy : -113.0852954133735437 Iter. 5: Coupled cluster CC3 energy : -113.0806709610972121 Iter. 6: Coupled cluster CC3 energy : -113.0819514337320442 Iter. 7: Coupled cluster CC3 energy : -113.0818145766046001 Iter. 8: Coupled cluster CC3 energy : -113.0818124619016771 Iter. 9: Coupled cluster CC3 energy : -113.0818262282120799 Iter. 10: Coupled cluster CC3 energy : -113.0817993884978847 Iter. 11: Coupled cluster CC3 energy : -113.0817950900337081 Iter. 12: Coupled cluster CC3 energy : -113.0817846902383081 Iter. 13: Coupled cluster CC3 energy : -113.0817726148522411 Iter. 14: Coupled cluster CC3 energy : -113.0817675216818117 Iter. 15: Coupled cluster CC3 energy : -113.0817672300794356 Iter. 16: Coupled cluster CC3 energy : -113.0817672369422979 CC3 energy converged to within 0.10D-07 is -113.081767236942 Final 2-norm of the CC vector function: 1.11577134D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4311366740 Total RSTAR energy: -112.9500973142 Total CC3 energy: -113.0817672369 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 1 2.11426291D-01 2.00188548D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.21142629 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.02001885 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.93382256D-01 4.59922337D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.19338226 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.04599223 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.84307617D-01 5.43946540D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18430762 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05439465 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82802581D-01 5.50701453D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18280258 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05507015 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82618807D-01 5.37811108D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18261881 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05378111 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82448409D-01 5.42109866D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18244841 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05421099 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82403486D-01 5.42757812D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18240349 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05427578 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82307833D-01 5.39322386D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18230783 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05393224 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82403546D-01 5.38704295D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18240355 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05387043 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82393433D-01 5.36535629D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18239343 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05365356 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82425402D-01 5.36086378D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18242540 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05360864 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82410327D-01 5.36141357D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18241033 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05361414 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82425133D-01 5.35263052D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18242513 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05352631 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82499806D-01 5.34778742D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18249981 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05347787 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82594088D-01 5.35339448D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18259409 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05353394 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82531349D-01 5.34942473D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18253135 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05349425 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.160138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479640088 4.0263054927 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.933803228142608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7290 % Double Excitation Contribution : 24.2710 % ||T1||/||T2|| : 1.7664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.602035 | | 3 3 | 1 1 | 307 | | 0.602068 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.269422 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.140105 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.269394 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.140099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.174045 Printed all double excitations greater than 0.098531 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148465 4.039942 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148444 4.039360 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.933323479187834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1598 % Double Excitation Contribution : 23.8402 % ||T1||/||T2|| : 1.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.603828 | | 3 3 | 1 1 | 307 | | 0.603850 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.266071 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.138705 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.266063 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.138701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.174539 Printed all double excitations greater than 0.097653 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.041657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1128963491 3.0720659316 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.968870887831201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8016 % Double Excitation Contribution (+/-): 2.6479 % / 1.5505 % ||T1||/||T2|| : 4.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.665352 | | 3 3 | 1 1 | 307 | | 0.665359 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.049873 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.049873 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.126185 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.045621 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.045621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040980 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113427 3.086496 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113433 3.086666 Converged root to diff. -0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.968334353168970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1277 % Double Excitation Contribution (+/-): 3.3361 % / 1.5362 % ||T1||/||T2|| : 4.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.662527 | | 3 3 | 1 1 | 307 | | 0.662531 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.049594 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.049594 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.147292 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.050505 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.050505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044147 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.123583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662445468 4.5237442371 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.915522690095699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8140 % Double Excitation Contribution : 11.1860 % ||T1||/||T2|| : 2.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.922834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077567 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079997 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.128774 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.090424 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085540 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.101264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.188482 Printed all double excitations greater than 0.066891 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165420 4.501317 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165437 4.501764 Converged root to diff. -0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.916330438576082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6146 % Double Excitation Contribution : 11.3854 % ||T1||/||T2|| : 2.7898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.921843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077557 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.081658 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.130949 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092382 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085217 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.102399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.188271 Printed all double excitations greater than 0.067485 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.088367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1296719803 3.5285540768 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.952095256659049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3674 % Double Excitation Contribution (+/-): 1.0114 % / 2.6212 % ||T1||/||T2|| : 5.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.248277 | | 2 1 | 1 5 | 125 | | 0.928276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.058880 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.075420 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040397 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.059986 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.056081 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128728 3.502868 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128745 3.503332 Converged root to diff. -0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.953022148992233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2657 % Double Excitation Contribution (+/-): 1.0434 % / 2.6909 % ||T1||/||T2|| : 5.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.251282 | | 2 1 | 1 5 | 125 | | 0.927209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.060050 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.076909 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.041260 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.061077 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.057109 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038649 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.123583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662445468 4.5237442371 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.915522690095699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8140 % Double Excitation Contribution : 11.1860 % ||T1||/||T2|| : 2.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.922834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077567 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.090424 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.128774 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.079997 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085540 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.101264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.188482 Printed all double excitations greater than 0.066891 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165420 4.501317 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165437 4.501764 Converged root to diff. -0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.916330438576097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6146 % Double Excitation Contribution : 11.3854 % ||T1||/||T2|| : 2.7898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.921843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.077557 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092382 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.130949 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.081658 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085217 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.102399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.188271 Printed all double excitations greater than 0.067485 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.088367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1296719803 3.5285540768 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.952095256659049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3674 % Double Excitation Contribution (+/-): 1.0114 % / 2.6212 % ||T1||/||T2|| : 5.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.248277 | | 3 1 | 1 5 | 125 | | 0.928276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040397 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.075420 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.059986 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038703 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.058880 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.056081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128728 3.502868 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128745 3.503332 Converged root to diff. -0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.953022148992247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2657 % Double Excitation Contribution (+/-): 1.0434 % / 2.6909 % ||T1||/||T2|| : 5.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.251282 | | 3 1 | 1 5 | 125 | | 0.927209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.041260 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.076909 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.061077 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039999 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.060050 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.057109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038649 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.077892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1493206481 4.0632215263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.932446588830231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4318 % Double Excitation Contribution : 26.5682 % ||T1||/||T2|| : 1.6625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.593528 | | 3 2 | 1 1 | 81 | | -0.593410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.214484 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.214530 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.214531 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.214483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.171385 Printed all double excitations greater than 0.103089 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147564 4.015419 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147616 4.016832 Converged root to diff. -0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.934151382331152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1204 % Double Excitation Contribution : 29.8796 % ||T1||/||T2|| : 1.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.579630 | | 3 2 | 1 1 | 81 | | -0.579518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.231621 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.231670 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.231671 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.231620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.167476 Printed all double excitations greater than 0.109325 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.062679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368806145 3.7247109912 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.944886622472993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5760 % Double Excitation Contribution (+/-): 0.3626 % / 6.0614 % ||T1||/||T2|| : 3.8166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.670168 | | 3 2 | 1 1 | 81 | | 0.670115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.082998 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.083006 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.106982 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.106972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193469 Printed all double excitations greater than 0.050691 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136393 3.711432 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136399 3.711616 Converged root to diff. -0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.945367844022343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3790 % Double Excitation Contribution (+/-): 0.3532 % / 7.2677 % ||T1||/||T2|| : 3.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.665518 | | 3 2 | 1 1 | 81 | | 0.665475 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.096231 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.096239 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.119667 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.119658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192228 Printed all double excitations greater than 0.055212 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4311366740 Total MP2 energy: -112.9216177686 Total CC2 energy: -113.1299595205 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1750234 | 4.76263 | 38413.201 | 71.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1435940 | 3.90739 | 31515.241 | 95.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2285199 | 6.21834 | 50154.318 | 85.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1907194 | 5.18974 | 41858.067 | 96.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2285199 | 6.21834 | 50154.318 | 85.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1907194 | 5.18974 | 41858.067 | 96.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1900919 | 5.17266 | 41720.348 | 79.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1698809 | 4.62269 | 37284.547 | 94.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9549360983 1 ^3A1 -112.9863655175 1 ^1B1 -112.9014396294 1 ^3B1 -112.9392401320 1 ^1B2 -112.9014396294 1 ^3B2 -112.9392401320 1 ^1A2 -112.9398676260 1 ^3A2 -112.9600786233 Total SCF energy: -112.4311366740 Total RSTAR energy: -113.1299595205 Total CCSD energy: -112.9500973142 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1601377 | 4.35757 | 35146.166 | 89.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0416573 | 1.13355 | 9142.710 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1235826 | 3.36285 | 27123.253 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0883668 | 2.40458 | 19394.277 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1235826 | 3.36285 | 27123.253 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0883668 | 2.40458 | 19394.277 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.0778919 | 2.11955 | 17095.302 | 87.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0626785 | 1.70557 | 13756.345 | 96.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7899595995 1 ^3A1 -112.9084400627 1 ^1B1 -112.8265146810 1 ^3B1 -112.8617304855 1 ^1B2 -112.8265146810 1 ^3B2 -112.8617304855 1 ^1A2 -112.8722053857 1 ^3A2 -112.8874187935 Total SCF energy: -112.4311366740 Total RSTAR energy: -112.9500973142 Total CC3 energy: -113.0817672369 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1484438 | 4.03936 | 32579.639 | 76.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1134329 | 3.08667 | 24895.640 | 95.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1654368 | 4.50176 | 36309.180 | 88.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1287451 | 3.50333 | 28256.280 | 96.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1654368 | 4.50176 | 36309.180 | 88.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1287451 | 3.50333 | 28256.280 | 96.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1476159 | 4.01683 | 32397.935 | 70.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1363994 | 3.71162 | 29936.206 | 92.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9333234792 1 ^3A1 -112.9683343532 1 ^1B1 -112.9163304386 1 ^3B1 -112.9530221490 1 ^1B2 -112.9163304386 1 ^3B2 -112.9530221490 1 ^1A2 -112.9341513823 1 ^3A2 -112.9453678440 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34991.380 8797.226 Date and time (Linux) : Sun Jan 26 11:07:34 2020 Host name : nazare088.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 43 minutes 20 seconds Total wall time used in DALTON: 2 hours 26 minutes 40 seconds Date and time (Linux) : Sun Jan 26 11:07:34 2020 Host name : nazare088.cluster