************************************************************************ *************** 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) : Wed Jan 22 14:07:34 2020 Host name : nazare073.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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 2.500 ******************************************************************* *********** 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 1.07162319 Isotope 1 6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.999587 0.000000 1.000000 0.000000 IC 11.999587 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 42116.37 MHz ( 1.404851 cm-1) @ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.40 seconds Total CPU time used in HERMIT: 4.72 seconds Total wall time used in HERMIT: 1.20 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** 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 -20.683393 -11.342837 -1.494063 -0.803798 -0.487967 -0.192842 Huckel EWMO eigenvalues for symmetry : 2 -0.683880 -0.339220 Huckel EWMO eigenvalues for symmetry : 3 -0.683880 -0.339220 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:07:35 2020 Host name : nazare073.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 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -112.496664747 2.12D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004276 @ MULPOP C 0.58; O -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.678850041 7.39D-01 -1.82D-01 5 1 1 0 Virial theorem: -V/T = 2.011162 @ MULPOP C 0.20; O -0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.700020577 3.88D-01 -2.12D-02 5 1 1 0 Virial theorem: -V/T = 2.003379 @ MULPOP C 0.44; O -0.44; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.706456859 5.91D-02 -6.44D-03 5 1 1 0 Virial theorem: -V/T = 2.007198 @ MULPOP C 0.36; O -0.36; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.706909108 1.92D-02 -4.52D-04 5 1 1 0 Virial theorem: -V/T = 2.007033 @ MULPOP C 0.35; O -0.35; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.706978599 1.02D-02 -6.95D-05 5 1 1 0 Virial theorem: -V/T = 2.006992 @ MULPOP C 0.36; O -0.36; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.706991671 1.68D-03 -1.31D-05 5 1 1 0 Virial theorem: -V/T = 2.007019 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 8 -112.706992168 2.49D-04 -4.98D-07 5 1 1 0 Virial theorem: -V/T = 2.007022 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 9 -112.706992178 2.34D-05 -9.53D-09 5 1 1 0 Virial theorem: -V/T = 2.007022 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 10 -112.706992178 3.44D-06 -8.15D-11 5 1 1 0 Virial theorem: -V/T = 2.007022 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 11 -112.706992178 6.66D-07 -1.14D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.706992177825 6.66D-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 -20.66395014 -11.44102631 -1.39909289 -0.79261863 -0.56498798 0.19334074 0.20931767 0.43350050 0.53029198 0.55595079 0.71460464 0.80823712 0.93736328 1.22040836 1.28124813 1.56660056 1.70703332 1.87034346 2.01024208 2.06759960 2.11541575 2.51258638 2.80117479 3.49023372 3.66492753 2 B1 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102 0.97610210 1.56484033 1.82556031 1.85168149 2.01768704 2.27253300 2.68507623 3.41929415 3.88788636 4.09848770 4.15939113 4.85870183 5.11475397 6.15676145 6.18922405 6.43634788 3 B2 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102 0.97610210 1.56484033 1.82556031 1.85168149 2.01768704 2.27253300 2.68507623 3.41929415 3.88788636 4.09848770 4.15939113 4.85870183 5.11475397 6.15676145 6.18922405 6.43634788 4 A2 0.55595079 1.28124813 1.70703332 2.06759960 3.66492753 3.81281350 4.19723278 5.02468431 5.68297041 6.24867146 7.37371803 9.30010531 9.88106260 11.74740254 12.11904705 21.53634343 E(LUMO) : 0.06600737 au (symmetry 3) - E(HOMO) : -0.56498798 au (symmetry 1) ------------------------------------------ gap : 0.63099534 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.365 0.879 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.706992177825 @ Nuclear repulsion: 19.200000000000 @ Electronic energy: -131.906992177825 @ Final gradient norm: 0.000000665999 Date and time (Linux) : Wed Jan 22 14:07:36 2020 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 1.0023 -0.0080 -0.0047 0.0011 -0.0117 0.0039 2 C :s 0.0001 0.0082 0.3576 0.7251 0.5046 0.2101 -0.2641 3 C :s 0.0006 0.0048 0.0124 0.0227 -0.0377 1.3134 -0.5410 4 C :s -0.0033 -0.0135 -0.0862 -0.0336 0.1207 -0.4585 -0.8584 5 C :s -0.0001 -0.0058 -0.0743 -0.1289 0.1952 -6.4760 0.7930 6 C :pz 0.0002 0.0175 0.2462 0.0727 -0.7082 -0.1871 0.0083 7 C :pz -0.0004 -0.0093 -0.0014 0.0001 0.0029 0.1373 -0.2035 8 C :pz -0.0011 -0.0110 -0.0967 -0.0436 0.1262 -1.1277 0.3752 9 C :pz -0.0001 -0.0043 -0.0539 -0.0427 0.1150 -0.9904 -2.3289 10 C :dxx -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192 11 C :dyy -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192 12 C :dzz 0.0003 -0.0015 0.0060 0.0055 -0.0023 -0.0185 -0.0038 13 C :dxx 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810 14 C :dyy 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810 15 C :dzz -0.0017 0.0068 0.0065 -0.0038 -0.0243 0.2520 -0.0484 16 C :dxx 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686 17 C :dyy 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686 18 C :dzz -0.0002 0.0011 0.0030 0.0063 -0.0064 0.6214 -0.8282 21 C :fzzz -0.0000 0.0004 0.0022 0.0013 -0.0016 0.0022 -0.0105 22 C :fxxz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904 23 C :fyyz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904 24 C :fzzz -0.0002 0.0008 0.0051 0.0011 -0.0039 0.0373 -0.1469 26 C :g500 -0.0001 -0.0004 -0.0004 0.0003 0.0017 -0.0098 0.0159 30 C :g500 0.0002 -0.0006 0.0008 0.0012 0.0005 -0.0093 -0.0108 31 O :s 1.0018 -0.0001 -0.0089 -0.0001 0.0011 0.0223 0.0250 32 O :s 0.0067 0.0005 0.8355 -0.4329 0.0382 0.2607 0.2780 33 O :s 0.0003 -0.0006 0.0070 -0.0044 0.0007 -0.2864 -0.3478 34 O :s -0.0023 -0.0004 -0.0177 -0.0148 0.0059 -0.2263 -0.2431 35 O :s -0.0024 0.0010 -0.0521 -0.0751 -0.0091 3.6513 4.7018 36 O :pz -0.0097 -0.0004 -0.1520 -0.5784 0.5304 0.0136 -0.1305 37 O :pz 0.0070 -0.0004 0.0075 0.0073 -0.0031 -0.0046 0.0533 38 O :pz -0.0015 0.0010 -0.0288 0.0090 -0.0008 -0.1029 -0.3518 39 O :pz 0.0021 -0.0001 0.0231 0.0339 0.0177 -0.7629 -1.1907 40 O :dxx -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104 41 O :dyy -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104 43 O :dxx 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191 44 O :dyy 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191 45 O :dzz 0.0016 -0.0003 0.0012 0.0070 -0.0031 -0.0307 -0.0500 46 O :dxx 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393 47 O :dyy 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393 48 O :dzz 0.0011 -0.0001 0.0162 0.0119 -0.0136 -0.1512 -0.1757 52 O :fxxz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169 53 O :fyyz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169 54 O :fzzz 0.0004 -0.0002 0.0014 -0.0013 0.0022 -0.0196 -0.0005 Orbital 8 9 10 11 12 13 14 1 C :s 0.0008 0.0007 -0.0000 -0.0018 -0.0628 -0.0083 0.0223 2 C :s 0.1184 0.3237 -0.0000 -0.0307 -0.9337 0.0905 0.1542 3 C :s -0.2017 0.5114 -0.0000 0.1675 3.5973 0.1689 -0.1031 4 C :s 3.5739 -0.8368 0.0000 -1.9970 -2.7371 0.5159 -5.4105 5 C :s -0.5201 -2.2880 0.0000 -4.2054 -6.9724 1.0431 -1.1149 6 C :pz 0.1703 0.6798 0.0000 -0.0370 0.1248 1.0972 0.6434 7 C :pz -1.0856 -0.5094 -0.0000 0.8006 -0.1649 0.8205 5.3115 8 C :pz 6.7936 1.5782 0.0000 -4.5049 0.8699 -2.7373 -25.5576 9 C :pz -0.3172 -1.7835 -0.0000 -2.1062 0.0691 1.6971 -0.9264 10 C :dxx 0.0122 0.0250 0.2023 -0.0052 -0.0416 -0.0826 0.0461 11 C :dyy 0.0122 0.0250 -0.2023 -0.0052 -0.0416 -0.0826 0.0461 12 C :dzz -0.0094 -0.0536 0.0000 -0.0007 -0.0670 0.1579 -0.1753 13 C :dxx -0.1117 -0.0202 -1.0464 0.0656 0.6644 0.4853 -0.3146 14 C :dyy -0.1117 -0.0202 1.0464 0.0656 0.6644 0.4853 -0.3146 15 C :dzz 0.1835 0.2561 -0.0000 -0.0999 0.8516 -0.8920 0.8635 16 C :dxx 0.1879 0.5023 0.6491 -0.0285 2.1581 -0.2716 -0.3427 17 C :dyy 0.1879 0.5023 -0.6491 -0.0285 2.1581 -0.2716 -0.3427 18 C :dzz 1.1952 -0.5416 -0.0000 -0.5079 2.0769 1.5839 -3.6029 19 C :fxxz -0.0223 -0.0141 -0.0003 0.0204 0.0010 0.0265 0.0997 20 C :fyyz -0.0223 -0.0141 0.0003 0.0204 0.0010 0.0265 0.0997 21 C :fzzz -0.0111 -0.0148 -0.0000 -0.0011 0.0083 0.0118 0.0817 22 C :fxxz -0.5545 -0.1955 0.0066 0.3453 -0.0429 0.3594 2.3594 23 C :fyyz -0.5545 -0.1955 -0.0066 0.3453 -0.0429 0.3594 2.3594 24 C :fzzz -0.3930 -0.3125 -0.0000 0.2861 -0.0465 0.4949 2.0939 25 C :g500 0.0049 0.0114 0.0974 -0.0033 -0.0071 -0.0401 0.0266 26 C :g500 0.0097 0.0229 0.0000 -0.0065 -0.0142 -0.0803 0.0532 27 C :g500 -0.0023 -0.0082 0.0976 0.0045 -0.0266 0.0338 -0.0536 28 C :g500 0.0049 0.0114 -0.0974 -0.0033 -0.0071 -0.0401 0.0266 29 C :g500 -0.0023 -0.0082 -0.0976 0.0045 -0.0266 0.0338 -0.0536 30 C :g500 0.0073 -0.0300 0.0000 -0.0031 -0.0205 0.0930 -0.1231 31 O :s 0.0370 0.0033 -0.0000 0.1303 0.0002 -0.0136 -0.0120 32 O :s -0.0327 -0.2364 -0.0000 0.1541 0.0169 -0.1653 -0.1544 33 O :s -0.1218 -0.1858 0.0000 -1.7169 0.0601 0.2588 -0.5093 34 O :s -0.6673 0.0645 -0.0000 -2.1512 0.1219 -0.2485 0.1131 35 O :s -2.9550 3.1288 -0.0000 16.2108 -1.5787 -4.7988 14.8292 36 O :pz -0.1534 0.5388 0.0000 0.0387 -0.1871 0.5912 -0.4242 37 O :pz 0.1041 0.1728 -0.0000 -0.1199 0.1047 -0.7512 0.9108 38 O :pz -0.1634 -0.8788 0.0000 0.2604 -0.4860 3.3699 -4.2013 39 O :pz 3.3395 -0.4474 0.0000 -3.5235 1.2673 -0.1246 -4.4367 40 O :dxx -0.0096 -0.0063 0.0040 -0.0541 0.0030 0.0030 -0.0079 41 O :dyy -0.0096 -0.0063 -0.0040 -0.0541 0.0030 0.0030 -0.0079 42 O :dzz -0.0223 0.0033 0.0000 -0.0479 -0.0055 0.0051 0.0250 43 O :dxx -0.0265 -0.0121 -0.0054 -0.1089 -0.0010 0.0191 -0.0291 44 O :dyy -0.0265 -0.0121 0.0054 -0.1089 -0.0010 0.0191 -0.0291 45 O :dzz 0.0619 -0.0261 0.0000 -0.1727 0.0277 0.0291 -0.1173 46 O :dxx -0.1089 -0.1809 0.0222 -1.6848 0.0773 0.1510 -0.4409 47 O :dyy -0.1089 -0.1809 -0.0222 -1.6848 0.0773 0.1510 -0.4409 48 O :dzz -0.5977 0.0571 0.0000 -1.4103 -0.0324 0.1794 0.1350 49 O :fxxz 0.0088 0.0012 -0.0009 -0.0019 0.0022 -0.0147 0.0149 50 O :fyyz 0.0088 0.0012 0.0009 -0.0019 0.0022 -0.0147 0.0149 52 O :fxxz 0.0771 0.0565 -0.0001 -0.0390 0.0331 -0.2955 0.3534 53 O :fyyz 0.0771 0.0565 0.0001 -0.0390 0.0331 -0.2955 0.3534 54 O :fzzz 0.1412 0.0435 -0.0000 -0.0787 0.0634 -0.3091 0.2365 55 O :g500 -0.0013 -0.0025 0.0011 -0.0194 0.0011 0.0029 -0.0064 56 O :g500 -0.0025 -0.0049 0.0000 -0.0387 0.0022 0.0057 -0.0128 57 O :g500 -0.0077 -0.0009 0.0012 -0.0363 0.0023 -0.0004 0.0033 58 O :g500 -0.0013 -0.0025 -0.0011 -0.0194 0.0011 0.0029 -0.0064 59 O :g500 -0.0077 -0.0009 -0.0012 -0.0363 0.0023 -0.0004 0.0033 60 O :g500 -0.0120 0.0021 0.0000 -0.0134 -0.0032 -0.0021 0.0205 Orbital 15 10 C :dxx 0.0585 11 C :dyy -0.0585 13 C :dxx -0.3324 14 C :dyy 0.3324 16 C :dxx 0.2474 17 C :dyy -0.2474 22 C :fxxz -0.0863 23 C :fyyz 0.0863 25 C :g500 0.0282 27 C :g500 0.0322 28 C :g500 -0.0282 29 C :g500 -0.0322 40 O :dxx -0.0387 41 O :dyy 0.0387 43 O :dxx 0.1176 44 O :dyy -0.1176 46 O :dxx -0.5164 47 O :dyy 0.5164 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979 2 C :px 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948 3 C :px 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477 4 C :px 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583 5 C :dxz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918 6 C :dxz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789 7 C :dxz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242 8 C :fxxx -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 9 C :fxyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 10 C :fxzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059 11 C :fxxx -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 12 C :fxyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 13 C :fxzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683 14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399 17 O :px -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448 18 O :px 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155 19 O :px -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536 20 O :px -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259 21 O :dxz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568 22 O :dxz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306 23 O :dxz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890 24 O :fxxx -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 25 O :fxyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 26 O :fxzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017 27 O :fxxx 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 28 O :fxyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 29 O :fxzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054 32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124 Orbital 8 9 10 11 1 C :px -0.0924 -0.0000 -0.0080 1.0219 2 C :px 0.0978 0.0000 0.1410 -2.5243 3 C :px -0.6772 0.0000 -0.3845 11.6630 4 C :px -0.1421 0.0000 0.5519 -1.3189 5 C :dxz 0.7563 -0.0000 0.6001 0.0487 6 C :dxz -4.5766 0.0000 -3.7142 -0.2300 7 C :dxz 0.6543 -0.0000 1.0333 0.0013 8 C :fxxx 0.0081 0.0231 0.0074 -0.0945 9 C :fxyy 0.0081 -0.0693 0.0074 -0.0945 10 C :fxzz -0.0050 0.0000 -0.0374 -0.1028 11 C :fxxx 0.0818 -0.2142 -0.0859 -1.6981 12 C :fxyy 0.0818 0.6425 -0.0859 -1.6981 13 C :fxzz 0.0819 -0.0000 0.5560 -1.6736 14 C :g500 0.3906 -0.0009 0.3020 0.0219 15 C :g500 0.3906 0.0027 0.3020 0.0219 16 C :g500 0.3816 -0.0000 0.3373 0.0121 17 O :px 0.5679 0.0000 -0.3896 0.1078 18 O :px 2.7840 0.0000 -2.3966 0.5496 19 O :px -10.2432 -0.0000 8.6708 -1.9381 20 O :px 1.1137 0.0000 -1.4273 0.2422 21 O :dxz -0.0191 -0.0000 -0.0189 0.0003 22 O :dxz 0.0552 0.0000 0.0569 0.0246 23 O :dxz -0.6424 0.0000 0.0110 -0.1618 24 O :fxxx 0.0458 0.0011 -0.0402 0.0082 25 O :fxyy 0.0458 -0.0032 -0.0402 0.0082 26 O :fxzz 0.0387 0.0000 -0.0279 0.0020 27 O :fxxx 1.1800 -0.0100 -0.9980 0.2134 28 O :fxyy 1.1800 0.0301 -0.9980 0.2134 29 O :fxzz 1.1995 0.0000 -1.1630 0.2564 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979 2 C :py 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948 3 C :py 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477 4 C :py 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583 5 C :dyz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918 6 C :dyz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789 7 C :dyz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242 8 C :fxxy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 9 C :fyyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 10 C :fyzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059 11 C :fxxy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 12 C :fyyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 13 C :fyzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683 14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399 17 O :py -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448 18 O :py 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155 19 O :py -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536 20 O :py -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259 21 O :dyz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568 22 O :dyz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306 23 O :dyz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890 24 O :fxxy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 25 O :fyyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 26 O :fyzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017 27 O :fxxy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 28 O :fyyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 29 O :fyzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054 32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124 Orbital 8 9 10 11 1 C :py -0.0924 -0.0000 -0.0080 1.0219 2 C :py 0.0978 -0.0000 0.1410 -2.5243 3 C :py -0.6772 0.0000 -0.3845 11.6630 4 C :py -0.1421 0.0000 0.5519 -1.3189 5 C :dyz 0.7563 -0.0000 0.6001 0.0487 6 C :dyz -4.5766 0.0000 -3.7142 -0.2300 7 C :dyz 0.6543 -0.0000 1.0333 0.0013 8 C :fxxy 0.0081 -0.0693 0.0074 -0.0945 9 C :fyyy 0.0081 0.0231 0.0074 -0.0945 10 C :fyzz -0.0050 0.0000 -0.0374 -0.1028 11 C :fxxy 0.0818 0.6425 -0.0859 -1.6981 12 C :fyyy 0.0818 -0.2142 -0.0859 -1.6981 13 C :fyzz 0.0819 -0.0000 0.5560 -1.6736 14 C :g500 0.3906 0.0027 0.3020 0.0219 15 C :g500 0.3906 -0.0009 0.3020 0.0219 16 C :g500 0.3816 -0.0000 0.3373 0.0121 17 O :py 0.5679 -0.0000 -0.3896 0.1078 18 O :py 2.7840 0.0000 -2.3966 0.5496 19 O :py -10.2432 -0.0000 8.6708 -1.9381 20 O :py 1.1137 0.0000 -1.4273 0.2422 21 O :dyz -0.0191 -0.0000 -0.0189 0.0003 22 O :dyz 0.0552 0.0000 0.0569 0.0246 23 O :dyz -0.6424 0.0000 0.0110 -0.1618 24 O :fxxy 0.0458 -0.0032 -0.0402 0.0082 25 O :fyyy 0.0458 0.0011 -0.0402 0.0082 26 O :fyzz 0.0387 0.0000 -0.0279 0.0020 27 O :fxxy 1.1800 0.0301 -0.9980 0.2134 28 O :fyyy 1.1800 -0.0100 -0.9980 0.2134 29 O :fyzz 1.1995 0.0000 -1.1630 0.2564 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4046 -0.1171 -1.1558 0.0813 -1.2598 2.3774 -0.1464 2 C :dxy 2.0927 0.6649 6.9658 -0.4826 5.5081 -10.9551 0.6317 3 C :dxy -1.2982 -0.4948 -1.1971 0.2944 -0.5184 0.9451 -0.2726 4 C :fxyz 0.0007 -0.0196 0.0021 -0.1109 0.0551 0.0525 -0.0155 5 C :fxyz -0.0132 0.1727 0.0245 1.1418 -0.3568 -0.2792 -0.2773 6 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681 7 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681 8 C :g500 -0.1951 -0.0643 -0.5977 0.0448 -0.5101 1.2254 -0.0882 9 O :dxy -0.0080 0.0775 -0.0107 -0.0160 -0.0153 0.0020 -0.0236 10 O :dxy 0.0108 -0.2352 0.0549 0.0411 0.3579 0.1188 -0.9006 11 O :dxy -0.0443 1.0328 -0.0797 -0.6784 -0.0487 0.0412 0.9072 12 O :fxyz 0.0019 -0.0014 0.0029 -0.0022 0.0636 0.0415 0.0359 13 O :fxyz 0.0002 0.0022 -0.0343 -0.0190 -0.7976 -0.5885 -0.4471 14 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393 15 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393 16 O :g500 -0.0024 0.0140 -0.0017 -0.0069 -0.0022 0.0060 -0.0451 Orbital 8 9 10 1 C :dxy -0.0000 0.2791 0.0417 2 C :dxy 0.0000 -1.3836 -0.1928 3 C :dxy -0.0000 0.0032 -0.0763 4 C :fxyz 0.0000 -0.2312 1.1677 5 C :fxyz -0.0000 -0.2493 -0.7176 6 C :g500 -0.2886 0.2441 0.0498 7 C :g500 0.2886 0.2441 0.0498 8 C :g500 0.0000 -0.5420 -0.1909 9 O :dxy -0.0000 0.0409 -0.0339 10 O :dxy 0.0000 -0.0142 0.0853 11 O :dxy 0.0000 0.2792 0.2808 12 O :fxyz 0.0000 0.0442 0.0031 13 O :fxyz 0.0000 -0.6530 -0.1883 14 O :g500 -0.0033 0.0252 -0.0210 15 O :g500 0.0033 0.0252 -0.0210 16 O :g500 0.0000 -0.0489 0.0236 Total CPU time used in SIRIUS : 2.46 seconds Total wall time used in SIRIUS : 0.90 seconds Date and time (Linux) : Wed Jan 22 14:07:36 2020 Host name : nazare073.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 : -113.1927788763038762 Iter. 1: Coupled cluster CC2 energy : -113.1908189733340180 Iter. 2: Coupled cluster CC2 energy : -113.2056785123291576 Iter. 3: Coupled cluster CC2 energy : -113.2142651556786035 Iter. 4: Coupled cluster CC2 energy : -113.2140419746135791 Iter. 5: Coupled cluster CC2 energy : -113.2138649848527621 Iter. 6: Coupled cluster CC2 energy : -113.2139211237280136 Iter. 7: Coupled cluster CC2 energy : -113.2139247137444187 Iter. 8: Coupled cluster CC2 energy : -113.2139200439543600 Iter. 9: Coupled cluster CC2 energy : -113.2139200147467761 Iter. 10: Coupled cluster CC2 energy : -113.2139200246142821 CC2 energy converged to within 0.10D-07 is -113.213920024614 Final 2-norm of the CC vector function: 5.18568893D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7069921778 Total MP2 energy: -113.1927788763 Total CC2 energy: -113.2139200246 +--------------------------------------------+ ! 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 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2792482525 7.5987314896 2 0.3638621963 9.9011940229 3 0.4841978001 13.1756923712 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.934671772082766 @@ 1 2 -112.850057828319407 @@ 1 3 -112.729722224549249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7031 % Double Excitation Contribution : 5.2969 % ||T1||/||T2|| : 4.2283 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 | | -0.662602 | | 3 3 | 1 1 | 307 | | 0.662602 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.091701 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.053116 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091701 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.053116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1956 % Double Excitation Contribution : 8.8044 % ||T1||/||T2|| : 3.2184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 224 | | 0.213114 | | 2 2 | 1 1 | 276 | | 0.610061 | | 3 3 | 1 1 | 307 | | 0.610061 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.098735 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.163614 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.190993 Printed all double excitations greater than 0.059344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3677 % Double Excitation Contribution : 5.6323 % ||T1||/||T2|| : 4.0932 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 | | 0.807618 | | 1 1 | 2 5 | 222 | | 0.470079 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.080327 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.080327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.194286 Printed all double excitations greater than 0.047465 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2169838590 5.9044311542 2 0.2445426661 6.6543444432 3 0.4417070701 12.0194607927 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.996936165628043 @@ 1 2 -112.969377358507117 @@ 1 3 -112.772212954515709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6239 % Double Excitation Contribution (+/-): 0.7786 % / 0.5975 % ||T1||/||T2|| : 8.4659 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 | | 0.669787 | | 3 3 | 1 1 | 307 | | 0.669787 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.062283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3998 % Double Excitation Contribution (+/-): 0.3182 % / 1.2821 % ||T1||/||T2|| : 7.8416 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 | | 0.672372 | | 3 3 | 1 1 | 307 | | -0.672372 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.072765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3163 % Double Excitation Contribution (+/-): 0.5604 % / 1.1232 % ||T1||/||T2|| : 7.6416 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 | | 0.881842 | | 1 1 | 2 5 | 222 | | 0.328270 | | 1 1 | 4 5 | 224 | | -0.272978 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.031084 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039626 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.031084 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025951 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2571333680 6.9969548693 2 0.4582102149 12.4685342056 3 0.4953150705 13.4782086891 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.956786656633966 @@ 2 2 -112.755709809751309 @@ 2 3 -112.718604954088420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8497 % Double Excitation Contribution : 5.1503 % ||T1||/||T2|| : 4.2914 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 | | 0.929730 | | 2 1 | 2 5 | 126 | | 0.218257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.064061 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088388 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.106126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194782 Printed all double excitations greater than 0.045388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1044 % Double Excitation Contribution : 9.8956 % ||T1||/||T2|| : 3.0175 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 | | 0.887473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.161136 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.128014 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.072220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.189847 Printed all double excitations greater than 0.062914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4190 % Double Excitation Contribution : 6.5810 % ||T1||/||T2|| : 3.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.930080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 13 1 5 | 27 233 | 52459 | 0.051378 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.135748 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.066804 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.112895 | | 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | 0.055023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193307 Printed all double excitations greater than 0.051307 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.157 2 4.80752005D-01 1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 4.80752005D-01-1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.19415653 2 0.48075201 3 0.48075201 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00123685 3 -0.00123685 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1942394475 5.2855242355 2 0.3843443074 10.4585406176 3 0.4804985348 13.0750302423 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.019680577084216 @@ 2 2 -112.829575717214283 @@ 2 3 -112.733421489832551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9693 % Double Excitation Contribution (+/-): 0.2983 % / 0.7324 % ||T1||/||T2|| : 9.7990 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 | | 0.945964 | | 2 1 | 2 5 | 126 | | 0.264303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.027159 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035647 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.027049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4780 % Double Excitation Contribution (+/-): 0.7013 % / 1.8207 % ||T1||/||T2|| : 6.2170 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 | | 0.934357 | | 2 1 | 2 4 | 95 | | 0.267469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.034680 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035948 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.042546 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.041461 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.055507 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.038000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0734 % Double Excitation Contribution (+/-): 0.5609 % / 1.3657 % ||T1||/||T2|| : 7.1348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.886448 | | 1 2 | 2 1 | 157 | | 0.356269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.056790 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.044387 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.050745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027760 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2571333680 6.9969548693 2 0.4582102149 12.4685342056 3 0.4953150705 13.4782086891 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.956786656633980 @@ 3 2 -112.755709809751323 @@ 3 3 -112.718604954088420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8497 % Double Excitation Contribution : 5.1503 % ||T1||/||T2|| : 4.2914 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 | | 0.929730 | | 3 1 | 2 5 | 126 | | 0.218257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.064061 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.106126 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194782 Printed all double excitations greater than 0.045388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1044 % Double Excitation Contribution : 9.8956 % ||T1||/||T2|| : 3.0175 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 | | 0.887473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.128014 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.161136 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.072220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.189847 Printed all double excitations greater than 0.062914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4190 % Double Excitation Contribution : 6.5810 % ||T1||/||T2|| : 3.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.930080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.112895 | | 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | 0.055023 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.135748 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.066804 | | 1 1 3 1 | 50 36 1 5 | 221 256 | 57851 | 0.051378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193307 Printed all double excitations greater than 0.051307 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.173 2 4.80752005D-01 1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 4.80752005D-01-1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.19415653 2 0.48075201 3 0.48075201 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00123685 3 -0.00123685 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1942394475 5.2855242355 2 0.3843443074 10.4585406176 3 0.4804985348 13.0750302423 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.019680577084230 @@ 3 2 -112.829575717214297 @@ 3 3 -112.733421489832537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9693 % Double Excitation Contribution (+/-): 0.2983 % / 0.7324 % ||T1||/||T2|| : 9.7990 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 | | 0.945964 | | 3 1 | 2 5 | 126 | | 0.264303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027049 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.035647 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.027159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4780 % Double Excitation Contribution (+/-): 0.7013 % / 1.8207 % ||T1||/||T2|| : 6.2170 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 | | 0.934357 | | 3 1 | 2 4 | 95 | | 0.267469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038000 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.055507 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.042546 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.035948 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.041461 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.034680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0734 % Double Excitation Contribution (+/-): 0.5609 % / 1.3657 % ||T1||/||T2|| : 7.1348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.886448 | | 1 3 | 2 1 | 173 | | 0.356269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.050745 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.056790 | | 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.044387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027760 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2681379929 7.2964059472 2 0.2792482842 7.5987323508 3 0.5716615948 15.5557032943 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.945782031671712 @@ 4 2 -112.934671740433018 @@ 4 3 -112.642258429811747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0283 % Double Excitation Contribution : 5.9717 % ||T1||/||T2|| : 3.9681 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 | | -0.659393 | | 3 2 | 1 1 | 81 | | 0.659400 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.081713 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.081712 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.081712 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.081713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9989 % Double Excitation Contribution : 7.0011 % ||T1||/||T2|| : 3.6446 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 | | 0.656615 | | 3 2 | 1 1 | 81 | | 0.656612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.087360 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.087359 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.094392 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.094393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192872 Printed all double excitations greater than 0.052919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9981 % Double Excitation Contribution : 8.0019 % ||T1||/||T2|| : 3.3907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.648486 | | 3 2 | 2 1 | 82 | | 0.648452 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.105451 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.098373 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.098375 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.105453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191831 Printed all double excitations greater than 0.056575 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2445409549 6.6542978778 2 0.2668572445 7.2615550104 3 0.5716162170 15.5544685016 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.969379069753742 @@ 4 2 -112.947062780074248 @@ 4 3 -112.642303807606666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3996 % Double Excitation Contribution (+/-): 0.3182 % / 1.2821 % ||T1||/||T2|| : 7.8413 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 | | 0.672378 | | 3 2 | 1 1 | 81 | | 0.672369 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034595 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034596 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038170 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution (+/-): 0.3547 % / 1.6084 % ||T1||/||T2|| : 7.0668 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 | | -0.673502 | | 3 2 | 1 1 | 81 | | 0.673505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038047 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.038046 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.045243 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3537 % Double Excitation Contribution (+/-): 0.7115 % / 1.9348 % ||T1||/||T2|| : 6.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.668551 | | 3 2 | 2 1 | 82 | | 0.668147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.037955 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.052570 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.048915 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.037980 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.048946 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.052603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032535 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 : -113.2139200246142821 Iter. 1: Coupled cluster CCSD energy : -113.1604937229552235 Iter. 2: Coupled cluster CCSD energy : -113.1778110652772540 Iter. 3: Coupled cluster CCSD energy : -113.1832625073849812 Iter. 4: Coupled cluster CCSD energy : -113.1834614005827575 Iter. 5: Coupled cluster CCSD energy : -113.1834012182217464 Iter. 6: Coupled cluster CCSD energy : -113.1832725733397211 Iter. 7: Coupled cluster CCSD energy : -113.1832163994194502 Iter. 8: Coupled cluster CCSD energy : -113.1832127651353517 Iter. 9: Coupled cluster CCSD energy : -113.1832086018912804 Iter. 10: Coupled cluster CCSD energy : -113.1832094700753544 Iter. 11: Coupled cluster CCSD energy : -113.1832087413830550 Iter. 12: Coupled cluster CCSD energy : -113.1832087038580710 Iter. 13: Coupled cluster CCSD energy : -113.1832086734753346 Iter. 14: Coupled cluster CCSD energy : -113.1832086794453005 CCSD energy converged to within 0.10D-07 is -113.183208679445 Final 2-norm of the CC vector function: 1.81441803D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7069921778 Total RSTAR energy: -113.2139200246 Total CCSD energy: -113.1832086794 +--------------------------------------------+ ! 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 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 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 0.2518221088 6.8524281556 2 0.3885296839 10.5724305053 3 0.4955441840 13.4844431836 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.931386570628817 @@ 1 2 -112.794678995554122 @@ 1 3 -112.687664495454896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9797 % Double Excitation Contribution : 7.0203 % ||T1||/||T2|| : 3.6393 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 | | -0.655653 | | 3 3 | 1 1 | 307 | | 0.655653 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109357 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.062674 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109357 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.062674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2887 % Double Excitation Contribution : 7.7113 % ||T1||/||T2|| : 3.4595 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 | | -0.223664 | | 1 1 | 4 5 | 224 | | 0.256642 | | 2 2 | 1 1 | 276 | | 0.597387 | | 3 3 | 1 1 | 307 | | 0.597387 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.099321 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.104722 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.099321 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.059026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.192134 Printed all double excitations greater than 0.055538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2723 % Double Excitation Contribution : 6.7277 % ||T1||/||T2|| : 3.7234 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 | | 0.854426 | | 1 1 | 2 5 | 222 | | 0.297834 | | 2 2 | 1 1 | 276 | | 0.207764 | | 3 3 | 1 1 | 307 | | 0.207764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.056682 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.071636 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.071636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051875 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.1936386477 5.2691756414 2 0.2229921320 6.0679245787 3 0.4471097445 12.1664750415 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.989570031711153 @@ 1 2 -112.960216547481608 @@ 1 3 -112.736098934950974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7179 % Double Excitation Contribution (+/-): 0.6177 % / 0.6644 % ||T1||/||T2|| : 8.7749 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 | | 0.669652 | | 3 3 | 1 1 | 307 | | 0.669652 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.2082 % / 1.3897 % ||T1||/||T2|| : 7.8475 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 | | 0.672024 | | 3 3 | 1 1 | 307 | | -0.672024 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.073606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1980 % Double Excitation Contribution (+/-): 0.3361 % / 1.4659 % ||T1||/||T2|| : 7.3820 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 | | 0.835791 | | 1 1 | 2 5 | 222 | | 0.401346 | | 1 1 | 4 5 | 224 | | -0.315687 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.032979 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.032979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026848 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 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 0.2528062599 6.8792082689 2 0.4461524576 12.1404259402 3 0.4902794465 13.3411823901 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.930402419543412 @@ 2 2 -112.737056221838259 @@ 2 3 -112.692929232903836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7033 % Double Excitation Contribution : 5.2967 % ||T1||/||T2|| : 4.2284 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 | | 0.928740 | | 2 1 | 2 5 | 126 | | 0.226110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.063358 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070266 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0662 % Double Excitation Contribution : 21.9338 % ||T1||/||T2|| : 1.8866 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 | | 0.826012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.316711 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.154371 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.169248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9138 Printed all single excitations greater than 0.176710 Printed all double excitations greater than 0.093667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0247 % Double Excitation Contribution : 6.9753 % ||T1||/||T2|| : 3.6519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.895818 | | 1 2 | 2 1 | 157 | | 0.290353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.054696 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.127952 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.070460 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.077796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052821 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.1858470927 5.0571566445 2 0.3817054215 10.3867328791 3 0.4704476515 12.8015317944 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.997361586717716 @@ 2 2 -112.801503257957052 @@ 2 3 -112.712761027992300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8654 % Double Excitation Contribution (+/-): 0.2034 % / 0.9313 % ||T1||/||T2|| : 9.3345 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 | | 0.942406 | | 2 1 | 2 5 | 126 | | 0.272654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034785 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1925 % Double Excitation Contribution (+/-): 0.3803 % / 2.4272 % ||T1||/||T2|| : 5.8838 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 | | 0.929183 | | 2 1 | 2 4 | 95 | | 0.262852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.036242 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.078088 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039283 | | 1 1 2 1 | 47 21 1 4 | 202 186 | (-) 42012 | 0.034564 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.058531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.2872 % / 1.5123 % ||T1||/||T2|| : 7.3872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.829758 | | 1 2 | 2 1 | 157 | | 0.453286 | | 1 2 | 4 1 | 159 | | -0.235217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.053524 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.036000 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 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 0.2528062599 6.8792082689 2 0.4461524576 12.1404259402 3 0.4902794465 13.3411823901 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.930402419543398 @@ 3 2 -112.737056221838245 @@ 3 3 -112.692929232903808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7033 % Double Excitation Contribution : 5.2967 % ||T1||/||T2|| : 4.2284 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 | | 0.928740 | | 3 1 | 2 5 | 126 | | 0.226110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.063358 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103482 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0662 % Double Excitation Contribution : 21.9338 % ||T1||/||T2|| : 1.8866 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 | | 0.826012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.154371 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.316711 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.169248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9138 Printed all single excitations greater than 0.176710 Printed all double excitations greater than 0.093667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0247 % Double Excitation Contribution : 6.9753 % ||T1||/||T2|| : 3.6519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.895818 | | 1 3 | 2 1 | 173 | | 0.290353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.054696 | | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.077796 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.127952 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.070460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052821 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 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 0.1858470927 5.0571566445 2 0.3817054215 10.3867328791 3 0.4704476515 12.8015317944 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.997361586717702 @@ 3 2 -112.801503257957052 @@ 3 3 -112.712761027992272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8654 % Double Excitation Contribution (+/-): 0.2034 % / 0.9313 % ||T1||/||T2|| : 9.3345 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 | | 0.942406 | | 3 1 | 2 5 | 126 | | 0.272654 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034785 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1925 % Double Excitation Contribution (+/-): 0.3803 % / 2.4272 % ||T1||/||T2|| : 5.8838 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 | | 0.929183 | | 3 1 | 2 4 | 95 | | 0.262852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039283 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.078088 | | 1 1 3 1 | 31 21 1 4 | 202 186 | (-) 42012 | 0.034564 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.036242 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.058531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.2872 % / 1.5123 % ||T1||/||T2|| : 7.3872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.829758 | | 1 3 | 2 1 | 173 | | 0.453286 | | 1 3 | 4 1 | 175 | | -0.235217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.036000 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.053524 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 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 0.2474696342 6.7339912971 2 0.2518218107 6.8524200433 3 0.5723118323 15.5733971575 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.935739045223173 @@ 4 2 -112.931386868750067 @@ 4 3 -112.610896847113068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1730 % Double Excitation Contribution : 6.8270 % ||T1||/||T2|| : 3.6943 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 | | -0.655919 | | 3 2 | 1 1 | 81 | | 0.655919 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090287 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.090287 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.090287 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.090287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.193052 Printed all double excitations greater than 0.052257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6152 % Double Excitation Contribution : 9.3848 % ||T1||/||T2|| : 3.1073 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 | | 0.647265 | | 3 2 | 1 1 | 81 | | 0.647265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102194 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102194 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113726 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.190384 Printed all double excitations greater than 0.061269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2936 % Double Excitation Contribution : 7.7064 % ||T1||/||T2|| : 3.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.648998 | | 3 2 | 2 1 | 82 | | 0.648969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.095728 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.072832 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.072835 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.095733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055521 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 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 0.2229929687 6.0679473476 2 0.2413216288 6.5666955589 3 0.5708016306 15.5323024788 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.960215710739831 @@ 4 2 -112.941887050665329 @@ 4 3 -112.612407048812784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.2082 % / 1.3897 % ||T1||/||T2|| : 7.8475 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 | | 0.672026 | | 3 2 | 1 1 | 81 | | 0.672026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032070 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032071 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.041536 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.041536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7127 % Double Excitation Contribution (+/-): 0.2146 % / 2.0727 % ||T1||/||T2|| : 6.5360 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 | | -0.671898 | | 3 2 | 1 1 | 81 | | 0.671898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037837 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.037837 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.053571 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.053571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6963 % Double Excitation Contribution (+/-): 0.3231 % / 1.9806 % ||T1||/||T2|| : 6.5121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.669260 | | 3 2 | 2 1 | 82 | | 0.668924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.047849 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.039027 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.039048 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.047873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030356 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 : -113.1832086794453005 Iter. 1: Coupled cluster CC3 energy : -113.2181762355552763 Iter. 2: Coupled cluster CC3 energy : -113.2142311895682241 Iter. 3: Coupled cluster CC3 energy : -113.2154258319748834 Iter. 4: Coupled cluster CC3 energy : -113.2160605733454446 Iter. 5: Coupled cluster CC3 energy : -113.2160285870536711 Iter. 6: Coupled cluster CC3 energy : -113.2160516976251756 Iter. 7: Coupled cluster CC3 energy : -113.2160586502220099 Iter. 8: Coupled cluster CC3 energy : -113.2160578858641031 Iter. 9: Coupled cluster CC3 energy : -113.2160579375115788 Iter. 10: Coupled cluster CC3 energy : -113.2160578927979202 Iter. 11: Coupled cluster CC3 energy : -113.2160579022768303 CC3 energy converged to within 0.10D-07 is -113.216057902277 Final 2-norm of the CC vector function: 6.80047300D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7069921778 Total RSTAR energy: -113.1832086794 Total CC3 energy: -113.2160579023 +--------------------------------------------+ ! 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 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.495544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2552101063 6.9446202572 2 0.3827820864 10.4160304210 3 0.4794685554 13.0470030769 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.960847795963048 @@ 1 2 -112.833275815902425 @@ 1 3 -112.736589346901113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2894 % Double Excitation Contribution : 9.7106 % ||T1||/||T2|| : 3.0493 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 | | -0.646594 | | 3 3 | 1 1 | 307 | | 0.646594 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136131 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.083033 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136131 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.083033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9101 % Double Excitation Contribution : 14.0899 % ||T1||/||T2|| : 2.4693 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 | | -0.264516 | | 1 1 | 4 5 | 224 | | 0.247285 | | 2 2 | 1 1 | 276 | | 0.563659 | | 3 3 | 1 1 | 307 | | 0.563659 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.140866 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.077276 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.165726 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140866 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.077276 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.090159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.185375 Printed all double excitations greater than 0.075073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0260 % Double Excitation Contribution : 9.9740 % ||T1||/||T2|| : 3.0043 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 | | 0.722838 | | 1 1 | 2 5 | 222 | | 0.533623 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.075701 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.075701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9048 Printed all single excitations greater than 0.189764 Printed all double excitations greater than 0.063163 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255280 6.946529 2 0.382720 10.414328 3 0.479611 13.050888 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255280 6.946522 2 0.382720 10.414337 3 0.479610 13.050859 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.736447656213159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3238 % Double Excitation Contribution : 9.6762 % ||T1||/||T2|| : 3.0553 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 | | -0.646721 | | 3 3 | 1 1 | 307 | | 0.646721 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.135767 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.082776 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.135767 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.082776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190078 Printed all double excitations greater than 0.062213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0307 % Double Excitation Contribution : 13.9693 % ||T1||/||T2|| : 2.4816 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 | | -0.263563 | | 1 1 | 4 5 | 224 | | 0.247193 | | 2 2 | 1 1 | 276 | | 0.564499 | | 3 3 | 1 1 | 307 | | 0.564499 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.140202 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.076802 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.164365 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140202 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.076802 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.090029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.185505 Printed all double excitations greater than 0.074751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0684 % Double Excitation Contribution : 9.9316 % ||T1||/||T2|| : 3.0114 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 | | 0.723296 | | 1 1 | 2 5 | 222 | | 0.533565 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.075587 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.075587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.189809 Printed all double excitations greater than 0.063029 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255697 6.957859 2 0.382460 10.407253 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255697 6.957870 2 0.382459 10.407238 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.833598924784766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5182 % Double Excitation Contribution : 9.4818 % ||T1||/||T2|| : 3.0897 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 | | -0.647431 | | 3 3 | 1 1 | 307 | | 0.647431 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.133701 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.081380 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.133701 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.081380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.190282 Printed all double excitations greater than 0.061585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6705 % Double Excitation Contribution : 13.3295 % ||T1||/||T2|| : 2.5499 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 | | -0.258138 | | 1 1 | 4 5 | 224 | | 0.246848 | | 2 2 | 1 1 | 276 | | 0.568937 | | 3 3 | 1 1 | 307 | | 0.568937 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.136627 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.074183 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.157228 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136627 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.074183 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.089178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.186194 Printed all double excitations greater than 0.073019 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256204 6.971673 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256204 6.971653 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.959854370750563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7358 % Double Excitation Contribution : 9.2642 % ||T1||/||T2|| : 3.1296 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 | | -0.648224 | | 3 3 | 1 1 | 307 | | 0.648224 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.131385 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.079790 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.131385 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.079790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190511 Printed all double excitations greater than 0.060874 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.447110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2039138913 5.5487792412 2 0.2305579737 6.2738016052 3 0.4331965547 11.7878778873 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.012144011004111 @@ 1 2 -112.985499928570960 @@ 1 3 -112.782861347617512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1148 % Double Excitation Contribution (+/-): 1.0914 % / 0.7938 % ||T1||/||T2|| : 7.2142 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 | | 0.668321 | | 3 3 | 1 1 | 307 | | 0.668321 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5935 % Double Excitation Contribution (+/-): 0.2427 % / 2.1639 % ||T1||/||T2|| : 6.3682 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 | | 0.669824 | | 3 3 | 1 1 | 307 | | -0.669824 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.101119 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.031703 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.031703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5202 % Double Excitation Contribution (+/-): 0.4323 % / 2.0474 % ||T1||/||T2|| : 6.2711 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 | | 0.841155 | | 1 1 | 2 5 | 222 | | 0.392566 | | 1 1 | 4 5 | 224 | | -0.297969 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039469 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031494 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203891 5.548156 2 0.230567 6.274038 3 0.433339 11.791762 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203892 5.548178 2 0.230567 6.274055 3 0.433338 11.791737 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.782719544019869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1226 % Double Excitation Contribution (+/-): 1.0843 % / 0.7931 % ||T1||/||T2|| : 7.2294 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 | | 0.668345 | | 3 3 | 1 1 | 307 | | 0.668345 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6032 % Double Excitation Contribution (+/-): 0.2424 % / 2.1544 % ||T1||/||T2|| : 6.3814 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 | | 0.669853 | | 3 3 | 1 1 | 307 | | -0.669853 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.100785 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.031592 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.031592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5250 % Double Excitation Contribution (+/-): 0.4313 % / 2.0437 % ||T1||/||T2|| : 6.2773 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 | | 0.841180 | | 1 1 | 2 5 | 222 | | 0.392555 | | 1 1 | 4 5 | 224 | | -0.298044 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039400 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031464 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203656 5.541773 2 0.230754 6.279124 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203657 5.541795 2 0.230754 6.279141 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.985303716813448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2184 % Double Excitation Contribution (+/-): 0.9958 % / 0.7858 % ||T1||/||T2|| : 7.4250 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 | | 0.668668 | | 3 3 | 1 1 | 307 | | 0.668668 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.073065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7267 % Double Excitation Contribution (+/-): 0.2401 % / 2.0332 % ||T1||/||T2|| : 6.5566 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 | | 0.670290 | | 3 3 | 1 1 | 307 | | -0.670290 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.096373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030155 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203633 5.541129 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -113.012425140785396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2289 % Double Excitation Contribution (+/-): 0.9862 % / 0.7849 % ||T1||/||T2|| : 7.4472 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 | | 0.668703 | | 3 3 | 1 1 | 307 | | 0.668703 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.072577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026617 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 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= 0.490279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2498002489 6.7974105475 2 0.4138921925 11.2625794723 3 0.4916415352 13.3782467072 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.966257653415639 @@ 2 2 -112.802165709751137 @@ 2 3 -112.724416367101355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5843 % Double Excitation Contribution : 7.4157 % ||T1||/||T2|| : 3.5334 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 | | 0.923950 | | 2 1 | 2 5 | 126 | | 0.208577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070676 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096290 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192441 Printed all double excitations greater than 0.054464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7128 % Double Excitation Contribution : 45.2872 % ||T1||/||T2|| : 1.0991 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 | | 0.697367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.467781 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.237897 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.277531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.147936 Printed all double excitations greater than 0.134592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8060 % Double Excitation Contribution : 10.1940 % ||T1||/||T2|| : 2.9681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.865395 | | 1 2 | 2 1 | 157 | | 0.332968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.159106 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076750 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.099279 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.071849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189532 Printed all double excitations greater than 0.063856 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249792 6.797194 2 0.413860 11.261698 3 0.491641 13.378239 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.724416632420784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5843 % Double Excitation Contribution : 7.4157 % ||T1||/||T2|| : 3.5334 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 | | 0.923951 | | 2 1 | 2 5 | 126 | | 0.208576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070675 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096290 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192441 Printed all double excitations greater than 0.054464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7125 % Double Excitation Contribution : 45.2875 % ||T1||/||T2|| : 1.0991 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 | | 0.697371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.467781 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.237898 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.277532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.147936 Printed all double excitations greater than 0.134592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8066 % Double Excitation Contribution : 10.1934 % ||T1||/||T2|| : 2.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.865396 | | 1 2 | 2 1 | 157 | | 0.332971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.159106 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076751 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.099279 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.071835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189533 Printed all double excitations greater than 0.063854 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250268 6.810135 2 0.415524 11.306991 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250256 6.809805 2 0.415487 11.305988 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.800570483489750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6867 % Double Excitation Contribution : 7.3133 % ||T1||/||T2|| : 3.5600 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 | | 0.924226 | | 2 1 | 2 5 | 126 | | 0.209203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070515 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094849 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.054086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4936 % Double Excitation Contribution : 44.5064 % ||T1||/||T2|| : 1.1166 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 | | 0.702210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.463575 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.233962 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.275828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.148988 Printed all double excitations greater than 0.133426 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251188 6.835174 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251184 6.835055 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.964874236471289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8788 % Double Excitation Contribution : 7.1212 % ||T1||/||T2|| : 3.6114 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 | | 0.924749 | | 2 1 | 2 5 | 126 | | 0.210364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070169 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092193 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.129964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053371 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.470448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1832257305 4.9858257506 2 0.3709231023 10.0933310494 3 0.4362351656 11.8705626960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.032832171747771 @@ 2 2 -112.845134799962821 @@ 2 3 -112.779822736714195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3245 % Double Excitation Contribution (+/-): 0.2999 % / 1.3756 % ||T1||/||T2|| : 7.6606 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 | | 0.942214 | | 2 1 | 2 5 | 126 | | 0.258551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029766 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.046352 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6889 % Double Excitation Contribution (+/-): 1.2715 % / 7.0396 % ||T1||/||T2|| : 3.3215 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 | | 0.897300 | | 2 1 | 2 4 | 95 | | 0.250635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.087081 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.147475 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.068154 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.138283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191509 Printed all double excitations greater than 0.057658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0477 % Double Excitation Contribution (+/-): 11.7908 % / 62.1614 % ||T1||/||T2|| : 0.5935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.142375 | | 1 2 | 4 1 | 159 | | 0.102777 | | 2 1 | 1 4 | 94 | | 0.409312 | | 2 1 | 2 4 | 95 | | 0.104741 | | 2 1 | 1 5 | 125 | | 0.120648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.438840 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.295921 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.534878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8889 Printed all single excitations greater than 0.102074 Printed all double excitations greater than 0.171991 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183477 4.992675 2 0.371306 10.103759 3 0.437306 11.899696 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183472 4.992529 2 0.371310 10.103866 3 0.437276 11.898890 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.778781717531857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3338 % Double Excitation Contribution (+/-): 0.2981 % / 1.3681 % ||T1||/||T2|| : 7.6822 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 | | 0.942259 | | 2 1 | 2 5 | 126 | | 0.258760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029582 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.046146 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8637 % Double Excitation Contribution (+/-): 1.2325 % / 6.9037 % ||T1||/||T2|| : 3.3602 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 | | 0.898516 | | 2 1 | 2 4 | 95 | | 0.250914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.085489 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.145784 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.067291 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.136741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8383 % Double Excitation Contribution (+/-): 11.8355 % / 62.3262 % ||T1||/||T2|| : 0.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.145589 | | 1 2 | 4 1 | 159 | | 0.104447 | | 2 1 | 1 4 | 94 | | 0.404965 | | 2 1 | 2 4 | 95 | | 0.103480 | | 2 1 | 1 5 | 125 | | 0.121137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.438458 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.296479 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.535971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8882 Printed all single excitations greater than 0.101663 Printed all double excitations greater than 0.172234 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183929 5.004952 2 0.371993 10.122450 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183926 5.004868 2 0.371997 10.122547 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.844061123056790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3509 % Double Excitation Contribution (+/-): 0.2952 % / 1.3540 % ||T1||/||T2|| : 7.7226 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 | | 0.942331 | | 2 1 | 2 5 | 126 | | 0.259206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029242 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.045755 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1733 % Double Excitation Contribution (+/-): 1.1659 % / 6.6608 % ||T1||/||T2|| : 3.4317 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 | | 0.900661 | | 2 1 | 2 4 | 95 | | 0.251433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.082689 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.142776 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.065787 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.133833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192014 Printed all double excitations greater than 0.055953 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185100 5.036814 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185095 5.036697 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -113.030962680664160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3944 % Double Excitation Contribution (+/-): 0.2877 % / 1.3179 % ||T1||/||T2|| : 7.8282 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 | | 0.942502 | | 2 1 | 2 5 | 126 | | 0.260280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.028413 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.044787 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025343 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 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= 0.490279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2498002489 6.7974105475 2 0.4138921925 11.2625794723 3 0.4916415352 13.3782467072 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.966257653415610 @@ 3 2 -112.802165709751108 @@ 3 3 -112.724416367101355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5843 % Double Excitation Contribution : 7.4157 % ||T1||/||T2|| : 3.5334 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 | | 0.923950 | | 3 1 | 2 5 | 126 | | 0.208577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070676 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134203 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192441 Printed all double excitations greater than 0.054464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7128 % Double Excitation Contribution : 45.2872 % ||T1||/||T2|| : 1.0991 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 | | 0.697367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.237897 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.467781 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.277531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.147936 Printed all double excitations greater than 0.134592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8060 % Double Excitation Contribution : 10.1940 % ||T1||/||T2|| : 2.9681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.865395 | | 1 3 | 2 1 | 173 | | 0.332968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.099279 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.159106 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076750 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.071849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189532 Printed all double excitations greater than 0.063856 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249792 6.797194 2 0.413860 11.261698 3 0.491641 13.378239 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.724416632420784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5843 % Double Excitation Contribution : 7.4157 % ||T1||/||T2|| : 3.5334 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 | | 0.923951 | | 3 1 | 2 5 | 126 | | 0.208576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070675 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134203 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192441 Printed all double excitations greater than 0.054464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7125 % Double Excitation Contribution : 45.2875 % ||T1||/||T2|| : 1.0991 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 | | 0.697371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.237898 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.467781 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.277532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.147936 Printed all double excitations greater than 0.134592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8066 % Double Excitation Contribution : 10.1934 % ||T1||/||T2|| : 2.9682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.865396 | | 1 3 | 2 1 | 173 | | 0.332971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.099279 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.159106 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076751 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.071835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189533 Printed all double excitations greater than 0.063854 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250268 6.810135 2 0.415524 11.306991 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250256 6.809805 2 0.415487 11.305988 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.800570483489722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6867 % Double Excitation Contribution : 7.3133 % ||T1||/||T2|| : 3.5600 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 | | 0.924226 | | 3 1 | 2 5 | 126 | | 0.209203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070515 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132735 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.094849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.054086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4936 % Double Excitation Contribution : 44.5064 % ||T1||/||T2|| : 1.1166 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 | | 0.702210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.233962 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.463575 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.275828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.148988 Printed all double excitations greater than 0.133426 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251188 6.835174 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251184 6.835055 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.964874236471260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8788 % Double Excitation Contribution : 7.1212 % ||T1||/||T2|| : 3.6114 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 | | 0.924749 | | 3 1 | 2 5 | 126 | | 0.210364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070169 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.129964 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.092193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 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= 0.470448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1832257305 4.9858257506 2 0.3709231023 10.0933310494 3 0.4362351656 11.8705626960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.032832171747756 @@ 3 2 -112.845134799962793 @@ 3 3 -112.779822736714181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3245 % Double Excitation Contribution (+/-): 0.2999 % / 1.3756 % ||T1||/||T2|| : 7.6606 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 | | 0.942214 | | 3 1 | 2 5 | 126 | | 0.258551 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.046352 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038379 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6889 % Double Excitation Contribution (+/-): 1.2715 % / 7.0396 % ||T1||/||T2|| : 3.3215 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 | | 0.897300 | | 3 1 | 2 4 | 95 | | 0.250635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.068154 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.147475 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.087081 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.138283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191509 Printed all double excitations greater than 0.057658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0477 % Double Excitation Contribution (+/-): 11.7908 % / 62.1614 % ||T1||/||T2|| : 0.5935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.142375 | | 1 3 | 4 1 | 175 | | 0.102777 | | 3 1 | 1 4 | 94 | | 0.409312 | | 3 1 | 2 4 | 95 | | 0.104741 | | 3 1 | 1 5 | 125 | | 0.120648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.438840 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.295921 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.534878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8889 Printed all single excitations greater than 0.102074 Printed all double excitations greater than 0.171991 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183477 4.992675 2 0.371306 10.103759 3 0.437306 11.899696 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183472 4.992529 2 0.371310 10.103866 3 0.437276 11.898890 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.778781717531842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3338 % Double Excitation Contribution (+/-): 0.2981 % / 1.3681 % ||T1||/||T2|| : 7.6822 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 | | 0.942259 | | 3 1 | 2 5 | 126 | | 0.258760 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.046146 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038183 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8637 % Double Excitation Contribution (+/-): 1.2325 % / 6.9037 % ||T1||/||T2|| : 3.3602 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 | | 0.898516 | | 3 1 | 2 4 | 95 | | 0.250914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.067291 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.145784 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.085489 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.136741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8383 % Double Excitation Contribution (+/-): 11.8355 % / 62.3262 % ||T1||/||T2|| : 0.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.145589 | | 1 3 | 4 1 | 175 | | 0.104447 | | 3 1 | 1 4 | 94 | | 0.404965 | | 3 1 | 2 4 | 95 | | 0.103480 | | 3 1 | 1 5 | 125 | | 0.121137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.438458 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.296479 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.535971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8882 Printed all single excitations greater than 0.101663 Printed all double excitations greater than 0.172234 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183929 5.004952 2 0.371993 10.122450 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183926 5.004868 2 0.371997 10.122547 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.844061123056761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3509 % Double Excitation Contribution (+/-): 0.2952 % / 1.3540 % ||T1||/||T2|| : 7.7226 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 | | 0.942331 | | 3 1 | 2 5 | 126 | | 0.259206 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.045755 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037806 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1733 % Double Excitation Contribution (+/-): 1.1659 % / 6.6608 % ||T1||/||T2|| : 3.4317 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 | | 0.900661 | | 3 1 | 2 4 | 95 | | 0.251433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.065787 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.142776 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.082689 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.133833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192014 Printed all double excitations greater than 0.055953 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185100 5.036814 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185095 5.036697 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -113.030962680664146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3944 % Double Excitation Contribution (+/-): 0.2877 % / 1.3179 % ||T1||/||T2|| : 7.8282 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 | | 0.942502 | | 3 1 | 2 5 | 126 | | 0.260280 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.044787 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036820 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.028413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025343 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 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= 0.572312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2509622691 6.8290307271 2 0.2548542783 6.9349376831 3 0.5169382916 14.0666064647 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.965095633159848 @@ 4 2 -112.961203624023824 @@ 4 3 -112.699119610707754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3370 % Double Excitation Contribution : 10.6630 % ||T1||/||T2|| : 2.8945 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 | | -0.642583 | | 3 2 | 1 1 | 81 | | 0.642583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.121782 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.121782 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.121782 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.121782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.189036 Printed all double excitations greater than 0.065309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5132 % Double Excitation Contribution : 13.4868 % ||T1||/||T2|| : 2.5327 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 | | 0.632920 | | 3 2 | 1 1 | 81 | | 0.632920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.128649 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.128649 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.141853 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.141853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.186025 Printed all double excitations greater than 0.073449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1918 % Double Excitation Contribution : 97.8082 % ||T1||/||T2|| : 0.1497 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 | | 0.045880 | | 3 2 | 1 1 | 81 | | 0.045880 | | 4 1 | 1 5 | 65 | | -0.121618 | | 4 1 | 3 5 | 67 | | 0.039341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.885688 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.224159 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.224159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.029610 Printed all double excitations greater than 0.197796 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251143 6.833952 2 0.255114 6.942001 3 0.519170 14.127325 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251131 6.833624 2 0.255100 6.941618 3 0.519082 14.124940 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.696975904307948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5182 % Double Excitation Contribution : 10.4818 % ||T1||/||T2|| : 2.9224 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 | | -0.643245 | | 3 2 | 1 1 | 81 | | 0.643245 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.120336 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.120336 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.120336 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.120336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7020 % Double Excitation Contribution : 13.2980 % ||T1||/||T2|| : 2.5534 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 | | 0.633618 | | 3 2 | 1 1 | 81 | | 0.633618 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127406 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127406 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.140545 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.140545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.186228 Printed all double excitations greater than 0.072933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2257 % Double Excitation Contribution : 97.7743 % ||T1||/||T2|| : 0.1509 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 | | 0.045579 | | 3 2 | 1 1 | 81 | | 0.045579 | | 4 1 | 1 5 | 65 | | -0.123141 | | 4 1 | 3 5 | 67 | | 0.039583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.885564 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.224414 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.224414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.029837 Printed all double excitations greater than 0.197762 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251951 6.855929 2 0.256206 6.971711 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251947 6.855823 2 0.256201 6.971585 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.959856877956966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2131 % Double Excitation Contribution : 9.7869 % ||T1||/||T2|| : 3.0361 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 | | -0.645784 | | 3 2 | 1 1 | 81 | | 0.645784 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114725 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.114725 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.114725 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.189961 Printed all double excitations greater than 0.062568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4379 % Double Excitation Contribution : 12.5621 % ||T1||/||T2|| : 2.6383 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 | | 0.636337 | | 3 2 | 1 1 | 81 | | 0.636337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.122527 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.122527 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135402 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.135402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.187016 Printed all double excitations greater than 0.070886 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251963 6.856268 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.964094689249833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2185 % Double Excitation Contribution : 9.7815 % ||T1||/||T2|| : 3.0370 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 | | -0.645806 | | 3 2 | 1 1 | 81 | | 0.645806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114685 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.114685 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.114685 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.189967 Printed all double excitations greater than 0.062551 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 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= 0.570802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2304925040 6.2720200829 2 0.2453661547 6.6767527083 3 0.4715103786 12.8304500707 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.985565398313881 @@ 4 2 -112.970691747554085 @@ 4 3 -112.744547523688794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4921 % Double Excitation Contribution (+/-): 0.2442 % / 2.2637 % ||T1||/||T2|| : 6.2349 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 | | 0.669455 | | 3 2 | 1 1 | 81 | | 0.669455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045784 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045784 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.058874 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5598 % Double Excitation Contribution (+/-): 0.2653 % / 3.1748 % ||T1||/||T2|| : 5.2980 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 | | -0.668436 | | 3 2 | 1 1 | 81 | | 0.668436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050324 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.050324 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.070446 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7562 % Double Excitation Contribution (+/-): 7.8529 % / 90.3909 % ||T1||/||T2|| : 0.1337 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 | | -0.089370 | | 3 2 | 1 1 | 81 | | 0.089370 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.244258 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.833197 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.235955 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.235955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.026504 Printed all double excitations greater than 0.198236 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230543 6.273407 2 0.245693 6.685657 3 0.475759 12.946066 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230535 6.273172 2 0.245676 6.685193 3 0.475585 12.941330 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230534 6.273150 2 0.245676 6.685175 3 0.475592 12.941524 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.740465616259826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5728 % Double Excitation Contribution (+/-): 0.2431 % / 2.1841 % ||T1||/||T2|| : 6.3403 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 | | 0.669745 | | 3 2 | 1 1 | 81 | | 0.669745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044425 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.044425 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057410 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6585 % Double Excitation Contribution (+/-): 0.2633 % / 3.0782 % ||T1||/||T2|| : 5.3783 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 | | -0.668792 | | 3 2 | 1 1 | 81 | | 0.668792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.049036 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.049036 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.069018 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.069018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7122 % Double Excitation Contribution (+/-): 7.8368 % / 90.4510 % ||T1||/||T2|| : 0.1320 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 | | -0.088338 | | 3 2 | 1 1 | 81 | | 0.088338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243991 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.833724 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.236335 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.236335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.026170 Printed all double excitations greater than 0.198280 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230738 6.278711 2 0.246391 6.704635 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230741 6.278779 2 0.246393 6.704692 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.969664989847587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.2402 % / 2.0410 % ||T1||/||T2|| : 6.5449 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 | | 0.670262 | | 3 2 | 1 1 | 81 | | 0.670262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041955 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041955 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054705 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8402 % Double Excitation Contribution (+/-): 0.2589 % / 2.9009 % ||T1||/||T2|| : 5.5360 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 | | -0.669444 | | 3 2 | 1 1 | 81 | | 0.669444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046673 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.046673 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.066328 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.066328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035552 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230750 6.279029 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.985307823728874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7263 % Double Excitation Contribution (+/-): 0.2401 % / 2.0337 % ||T1||/||T2|| : 6.5560 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 | | 0.670290 | | 3 2 | 1 1 | 81 | | 0.670290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041823 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041823 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054570 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030158 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7069921778 Total MP2 energy: -113.1927788763 Total CC2 energy: -113.2139200246 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2792483 | 7.59873 | 61287.907 | 94.70 | | ^1A1 | 2 | 0.3638622 | 9.90119 | 79858.521 | 91.20 | | ^1A1 | 3 | 0.4841978 | 13.17569 | 106269.133 | 94.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2169839 | 5.90443 | 47622.452 | 98.62 | | ^3A1 | 2 | 0.2445427 | 6.65434 | 53670.911 | 98.40 | | ^3A1 | 3 | 0.4417071 | 12.01946 | 96943.495 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2571334 | 6.99695 | 56434.251 | 94.85 | | ^1B1 | 2 | 0.4582102 | 12.46853 | 100565.517 | 90.10 | | ^1B1 | 3 | 0.4953151 | 13.47821 | 108709.092 | 93.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1942394 | 5.28552 | 42630.631 | 98.97 | | ^3B1 | 2 | 0.3843443 | 10.45854 | 84353.824 | 97.48 | | ^3B1 | 3 | 0.4804985 | 13.07503 | 105457.238 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2571334 | 6.99695 | 56434.251 | 94.85 | | ^1B2 | 2 | 0.4582102 | 12.46853 | 100565.517 | 90.10 | | ^1B2 | 3 | 0.4953151 | 13.47821 | 108709.092 | 93.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1942394 | 5.28552 | 42630.631 | 98.97 | | ^3B2 | 2 | 0.3843443 | 10.45854 | 84353.824 | 97.48 | | ^3B2 | 3 | 0.4804985 | 13.07503 | 105457.238 | 98.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2681380 | 7.29641 | 58849.487 | 94.03 | | ^1A2 | 2 | 0.2792483 | 7.59873 | 61287.914 | 93.00 | | ^1A2 | 3 | 0.5716616 | 15.55570 | 125465.217 | 92.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2445410 | 6.65430 | 53670.535 | 98.40 | | ^3A2 | 2 | 0.2668572 | 7.26156 | 58568.395 | 98.04 | | ^3A2 | 3 | 0.5716162 | 15.55447 | 125455.257 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9346717721 2 ^1A1 -112.8500578283 3 ^1A1 -112.7297222245 1 ^3A1 -112.9969361656 2 ^3A1 -112.9693773585 3 ^3A1 -112.7722129545 1 ^1B1 -112.9567866566 2 ^1B1 -112.7557098098 3 ^1B1 -112.7186049541 1 ^3B1 -113.0196805771 2 ^3B1 -112.8295757172 3 ^3B1 -112.7334214898 1 ^1B2 -112.9567866566 2 ^1B2 -112.7557098098 3 ^1B2 -112.7186049541 1 ^3B2 -113.0196805771 2 ^3B2 -112.8295757172 3 ^3B2 -112.7334214898 1 ^1A2 -112.9457820317 2 ^1A2 -112.9346717404 3 ^1A2 -112.6422584298 1 ^3A2 -112.9693790698 2 ^3A2 -112.9470627801 3 ^3A2 -112.6423038076 Total SCF energy: -112.7069921778 Total RSTAR energy: -113.2139200246 Total CCSD energy: -113.1832086794 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2518221 | 6.85243 | 55268.564 | 92.98 | | ^1A1 | 2 | 0.3885297 | 10.57243 | 85272.408 | 92.29 | | ^1A1 | 3 | 0.4955442 | 13.48444 | 108759.376 | 93.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1936386 | 5.26918 | 42498.770 | 98.72 | | ^3A1 | 2 | 0.2229921 | 6.06792 | 48941.116 | 98.40 | | ^3A1 | 3 | 0.4471097 | 12.16648 | 98129.245 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2528063 | 6.87921 | 55484.560 | 94.70 | | ^1B1 | 2 | 0.4461525 | 12.14043 | 97919.145 | 78.07 | | ^1B1 | 3 | 0.4902794 | 13.34118 | 107603.900 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1858471 | 5.05716 | 40788.722 | 98.87 | | ^3B1 | 2 | 0.3817054 | 10.38673 | 83774.656 | 97.19 | | ^3B1 | 3 | 0.4704477 | 12.80153 | 103251.324 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2528063 | 6.87921 | 55484.560 | 94.70 | | ^1B2 | 2 | 0.4461525 | 12.14043 | 97919.145 | 78.07 | | ^1B2 | 3 | 0.4902794 | 13.34118 | 107603.900 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1858471 | 5.05716 | 40788.722 | 98.87 | | ^3B2 | 2 | 0.3817054 | 10.38673 | 83774.656 | 97.19 | | ^3B2 | 3 | 0.4704477 | 12.80153 | 103251.324 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2474696 | 6.73399 | 54313.306 | 93.17 | | ^1A2 | 2 | 0.2518218 | 6.85242 | 55268.499 | 90.62 | | ^1A2 | 3 | 0.5723118 | 15.57340 | 125607.927 | 92.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2229930 | 6.06795 | 48941.299 | 98.40 | | ^3A2 | 2 | 0.2413216 | 6.56670 | 52963.975 | 97.71 | | ^3A2 | 3 | 0.5708016 | 15.53230 | 125276.476 | 97.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9313865706 2 ^1A1 -112.7946789956 3 ^1A1 -112.6876644955 1 ^3A1 -112.9895700317 2 ^3A1 -112.9602165475 3 ^3A1 -112.7360989350 1 ^1B1 -112.9304024195 2 ^1B1 -112.7370562218 3 ^1B1 -112.6929292329 1 ^3B1 -112.9973615867 2 ^3B1 -112.8015032580 3 ^3B1 -112.7127610280 1 ^1B2 -112.9304024195 2 ^1B2 -112.7370562218 3 ^1B2 -112.6929292329 1 ^3B2 -112.9973615867 2 ^3B2 -112.8015032580 3 ^3B2 -112.7127610280 1 ^1A2 -112.9357390452 2 ^1A2 -112.9313868688 3 ^1A2 -112.6108968471 1 ^3A2 -112.9602157107 2 ^3A2 -112.9418870507 3 ^3A2 -112.6124070488 Total SCF energy: -112.7069921778 Total RSTAR energy: -113.1832086794 Total CC3 energy: -113.2160579023 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2562035 | 6.97165 | 56230.175 | 90.74 | | ^1A1 | 2 | 0.3824590 | 10.40724 | 83940.042 | 86.67 | | ^1A1 | 3 | 0.4796102 | 13.05086 | 105262.281 | 90.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2036328 | 5.54113 | 44692.225 | 98.23 | | ^3A1 | 2 | 0.2307542 | 6.27914 | 50644.689 | 97.73 | | ^3A1 | 3 | 0.4333384 | 11.79174 | 95106.776 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2511837 | 6.83506 | 55128.442 | 92.88 | | ^1B1 | 2 | 0.4154874 | 11.30599 | 91188.947 | 55.49 | | ^1B1 | 3 | 0.4916413 | 13.37824 | 107902.785 | 89.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1850952 | 5.03670 | 40623.705 | 98.39 | | ^3B1 | 2 | 0.3719968 | 10.12255 | 81643.855 | 92.17 | | ^3B1 | 3 | 0.4372762 | 11.89889 | 95971.029 | 25.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2511837 | 6.83506 | 55128.442 | 92.88 | | ^1B2 | 2 | 0.4154874 | 11.30599 | 91188.947 | 55.49 | | ^1B2 | 3 | 0.4916413 | 13.37824 | 107902.785 | 89.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1850952 | 5.03670 | 40623.705 | 98.39 | | ^3B2 | 2 | 0.3719968 | 10.12255 | 81643.855 | 92.17 | | ^3B2 | 3 | 0.4372762 | 11.89889 | 95971.029 | 25.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2519632 | 6.85627 | 55299.533 | 90.22 | | ^1A2 | 2 | 0.2562010 | 6.97158 | 56229.625 | 87.44 | | ^1A2 | 3 | 0.5190820 | 14.12494 | 113925.329 | 2.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2307501 | 6.27903 | 50643.788 | 97.73 | | ^3A2 | 2 | 0.2463929 | 6.70469 | 54076.993 | 96.84 | | ^3A2 | 3 | 0.4755923 | 12.94152 | 104380.441 | 1.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9598543708 2 ^1A1 -112.8335989248 3 ^1A1 -112.7364476562 1 ^3A1 -113.0124251408 2 ^3A1 -112.9853037168 3 ^3A1 -112.7827195440 1 ^1B1 -112.9648742365 2 ^1B1 -112.8005704835 3 ^1B1 -112.7244166324 1 ^3B1 -113.0309626807 2 ^3B1 -112.8440611231 3 ^3B1 -112.7787817175 1 ^1B2 -112.9648742365 2 ^1B2 -112.8005704835 3 ^1B2 -112.7244166324 1 ^3B2 -113.0309626807 2 ^3B2 -112.8440611231 3 ^3B2 -112.7787817175 1 ^1A2 -112.9640946892 2 ^1A2 -112.9598568780 3 ^1A2 -112.6969759043 1 ^3A2 -112.9853078237 2 ^3A2 -112.9696649898 3 ^3A2 -112.7404656163 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 134609.263 33921.641 Date and time (Linux) : Wed Jan 22 23:32:58 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 hours 23 minutes 37 seconds Total wall time used in DALTON: 9 hours 25 minutes 24 seconds Date and time (Linux) : Wed Jan 22 23:32:58 2020 Host name : nazare073.cluster