************************************************************************ *************** 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 20:00:03 2020 Host name : nazare066.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/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 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.495480 0.000000 1.000000 0.000000 IC 4.495480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 112419.36 MHz ( 3.749906 cm-1) @ Nuclear repulsion energy : 62.307692307692 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.40 seconds Total CPU time used in HERMIT: 2.59 seconds Total wall time used in HERMIT: 0.65 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.540400 -2.292514 -0.595222 Huckel EHT eigenvalues for symmetry : 2 -0.986717 Huckel EHT eigenvalues for symmetry : 3 -0.986717 Huckel EHT eigenvalues for symmetry : 5 -26.470129 -1.243635 -0.228500 Huckel EHT eigenvalues for symmetry : 6 -0.473283 Huckel EHT eigenvalues for symmetry : 7 -0.473283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:00:03 2020 Host name : nazare066.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 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 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -195.088809699 7.68D+00 -1.95D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.945596 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -196.359641199 2.00D+00 -1.27D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934577 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -196.478329637 6.93D-01 -1.19D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.954991 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -196.492622916 1.01D-01 -1.43D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948886 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -196.493418656 2.18D-02 -7.96D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949632 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -196.493446242 2.74D-03 -2.76D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949483 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -196.493446762 5.01D-04 -5.19D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949496 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -196.493446770 2.46D-05 -8.94D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949492 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -196.493446770 1.69D-06 -2.61D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949492 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -196.493446770 2.66D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -196.493446770489 2.66D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.47065260 -2.91626559 -1.14467587 0.46562981 0.58798631 1.28302052 1.69779590 1.99751652 2.65791768 4.18341120 4.25156975 5.03016795 5.18916510 5.65186398 8.13549421 10.91240702 11.14441548 11.97626241 12.46370285 14.68243731 14.87418271 15.34392730 15.45943113 2 B3u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622 4.70145922 4.94775554 6.29144923 11.15942018 12.73039033 14.16564646 14.60366078 14.80876993 18.28693954 31.23740133 34.04053361 3 B2u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622 4.70145922 4.94775554 6.29144923 11.15942018 12.73039033 14.16564646 14.60366078 14.80876993 18.28693954 31.23740133 34.04053361 4 B1g 1.28302052 4.25156975 5.18916510 11.14441548 12.46370285 14.87418271 15.34392730 30.81467077 5 B1u -26.44704660 -1.23800077 0.39590483 1.07278387 1.51071901 1.96311310 2.36298854 2.96652704 4.25398019 5.10789574 5.84722479 5.95490831 6.66358603 7.28952219 10.52257265 11.88704867 12.48370404 13.63802404 13.91402402 15.14409780 17.05318294 19.51080392 6 B2g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542 5.06316956 5.74748716 8.88951433 12.93968716 14.33772699 14.82277317 15.59062816 16.62059611 23.72704240 32.00704177 38.49708548 7 B3g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542 5.06316956 5.74748716 8.88951433 12.93968716 14.33772699 14.82277317 15.59062816 16.62059611 23.72704240 32.00704177 38.49708548 8 Au 1.96311310 5.10789574 6.66358603 12.48370404 13.63802404 15.14409780 19.83052768 31.57837841 E(LUMO) : 0.39590483 au (symmetry 5) - E(HOMO) : -0.27572119 au (symmetry 6) ------------------------------------------ gap : 0.67162602 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.633 0.330 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -196.493446770489 @ Nuclear repulsion: 62.307692307692 @ Electronic energy: -258.801139078181 @ Final gradient norm: 0.000000265740 Date and time (Linux) : Wed Jan 22 20:00:04 2020 Host name : nazare066.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 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7081 -0.0188 0.0037 0.0839 0.0246 0.0000 -0.1073 2 F :s 0.0117 0.6860 0.2631 0.0830 0.0133 0.0000 -0.6618 3 F :s 0.0011 0.0046 -0.0244 -0.8048 -0.6560 0.0000 2.1467 4 F :s -0.0023 -0.1606 0.0977 0.0998 -0.0941 -0.0000 -0.4859 5 F :s -0.0036 -0.1590 0.1723 2.8452 0.7097 -0.0000 -2.1473 6 F :pz -0.0211 -0.5112 0.7209 -0.2125 0.0935 0.0000 0.2398 7 F :pz 0.0086 0.0043 -0.0064 0.2125 -0.1010 -0.0000 0.0259 8 F :pz 0.0123 0.2039 -0.1350 -0.9885 0.7996 -0.0000 -1.0354 9 F :pz 0.0050 0.1176 -0.1111 0.4066 -1.9781 0.0000 1.7241 10 F :dxx -0.0008 -0.0017 0.0027 -0.0303 -0.0118 -0.0077 0.0532 11 F :dyy -0.0008 -0.0017 0.0027 -0.0303 -0.0118 0.0077 0.0532 12 F :dzz 0.0006 0.0097 -0.0088 -0.0304 -0.0038 -0.0000 -0.0038 13 F :dxx -0.0003 -0.0092 0.0072 -0.0581 -0.0269 -0.0234 0.1291 14 F :dyy -0.0003 -0.0092 0.0072 -0.0581 -0.0269 0.0234 0.1291 15 F :dzz -0.0022 0.0197 -0.0124 -0.0541 -0.1083 0.0000 0.2664 16 F :dxx -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 -0.2869 1.0307 17 F :dyy -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 0.2869 1.0307 18 F :dzz -0.0004 0.0031 -0.0192 -0.5649 0.0706 -0.0000 -0.3669 21 F :fzzz -0.0004 -0.0033 0.0022 0.0049 -0.0057 0.0000 0.0104 22 F :fxxz -0.0004 -0.0060 0.0021 0.1045 -0.0782 0.0010 0.0645 23 F :fyyz -0.0004 -0.0060 0.0021 0.1045 -0.0782 -0.0010 0.0645 24 F :fzzz -0.0003 -0.0092 0.0047 0.1090 -0.1620 0.0000 0.3278 25 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 0.0054 0.0216 26 F :g500 -0.0002 0.0010 -0.0005 -0.0195 -0.0129 0.0000 0.0432 27 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 0.0027 0.0226 28 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 -0.0054 0.0216 29 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 -0.0027 0.0226 30 F :g500 0.0001 0.0004 -0.0010 -0.0102 0.0075 -0.0000 -0.0195 Orbital 8 9 10 11 12 13 1 F :s 0.2000 0.0349 0.1749 0.0000 0.3640 -0.0000 2 F :s 1.1377 0.1641 0.4367 0.0000 0.7991 -0.0000 3 F :s -1.4221 1.0908 -5.1001 -0.0000 -3.7265 0.0000 4 F :s 2.8857 5.5537 5.2348 0.0000 8.1073 -0.0000 5 F :s 2.5790 -0.9053 1.7068 0.0000 2.2240 -0.0000 6 F :pz 0.4329 -0.2481 0.1273 -0.0000 -0.3624 -0.0000 7 F :pz 0.3108 -3.6312 -0.5566 -0.0000 -0.1004 0.0000 8 F :pz -1.7522 14.4383 3.9931 0.0000 -0.6671 -0.0000 9 F :pz 0.6585 0.6673 -1.3109 -0.0000 0.4848 -0.0000 10 F :dxx -0.0586 -0.0006 -0.0838 -0.0359 -0.1431 -0.0577 11 F :dyy -0.0586 -0.0006 -0.0838 0.0359 -0.1431 0.0577 12 F :dzz -0.0832 -0.0547 -0.0434 0.0000 -0.1784 0.0000 13 F :dxx -0.1211 -0.0320 -0.2569 -0.0416 -0.3495 -0.0188 14 F :dyy -0.1211 -0.0320 -0.2569 0.0416 -0.3495 0.0188 15 F :dzz -0.0190 0.4362 -0.7540 -0.0000 -0.0771 -0.0000 16 F :dxx -0.8098 0.6947 -1.1283 0.1865 -1.0190 0.1314 17 F :dyy -0.8098 0.6947 -1.1283 -0.1865 -1.0190 -0.1314 18 F :dzz -1.6632 -3.2864 0.1208 -0.0000 -1.9358 0.0000 19 F :fxxz 0.0117 -0.0425 -0.0380 -0.0141 0.0210 0.0281 20 F :fyyz 0.0117 -0.0425 -0.0380 0.0141 0.0210 -0.0281 21 F :fzzz 0.0139 -0.0300 -0.0297 -0.0000 0.0291 0.0000 22 F :fxxz 0.1942 -1.4453 -0.4549 0.2190 0.1549 -0.2659 23 F :fyyz 0.1942 -1.4453 -0.4549 -0.2190 0.1549 0.2659 24 F :fzzz 0.3297 -0.9341 -1.0314 -0.0000 0.4902 -0.0000 25 F :g500 -0.0185 0.0060 -0.0458 -0.0236 -0.0456 -0.0386 26 F :g500 -0.0371 0.0120 -0.0917 -0.0000 -0.0912 -0.0000 27 F :g500 -0.0466 -0.0165 -0.0438 -0.0189 -0.1119 -0.0404 28 F :g500 -0.0185 0.0060 -0.0458 0.0236 -0.0456 0.0386 29 F :g500 -0.0466 -0.0165 -0.0438 0.0189 -0.1119 0.0404 30 F :g500 -0.0406 -0.0832 0.0382 0.0000 -0.0971 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7344 -0.2261 0.3100 0.5492 -0.0000 0.1574 -0.6010 2 F :px -0.0001 0.3891 0.8872 1.1502 0.0000 0.3450 1.2219 3 F :px -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000 4 F :px -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152 5 F :dxz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150 6 F :dxz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574 7 F :dxz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022 8 F :fxxx -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658 9 F :fxyy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658 10 F :fxzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811 11 F :fxxx 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144 12 F :fxyy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144 13 F :fxzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934 14 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194 15 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194 16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021 Orbital 8 9 10 11 1 F :px 0.1000 -0.0000 0.7283 -4.8512 2 F :px 1.0899 -0.0000 -0.2847 2.7605 3 F :px -0.7279 -0.0000 0.3762 4.9500 4 F :px -0.0392 0.0000 -0.2433 0.9885 5 F :dxz 0.0476 0.0000 0.0011 0.1641 6 F :dxz -0.4530 -0.0000 1.7258 -0.7884 7 F :dxz 0.8299 0.0000 0.2926 0.3581 8 F :fxxx -0.0227 0.0217 0.0359 -0.0516 9 F :fxyy -0.0227 -0.0650 0.0359 -0.0516 10 F :fxzz 0.0567 0.0000 -0.1260 0.1187 11 F :fxxx 0.3215 -0.0305 -0.0782 -0.3766 12 F :fxyy 0.3215 0.0914 -0.0782 -0.3766 13 F :fxzz -0.8321 -0.0000 -0.1790 -0.8713 14 F :g500 0.0013 -0.1217 -0.3420 -0.0044 15 F :g500 0.0013 0.3650 -0.3420 -0.0044 16 F :g500 0.0587 0.0000 -0.1030 0.1959 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7344 -0.2261 0.3100 0.5492 0.0000 0.1574 -0.6010 2 F :py -0.0001 0.3891 0.8872 1.1502 -0.0000 0.3450 1.2219 3 F :py -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000 4 F :py -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152 5 F :dyz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150 6 F :dyz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574 7 F :dyz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022 8 F :fxxy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658 9 F :fyyy -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658 10 F :fyzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811 11 F :fxxy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144 12 F :fyyy 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144 13 F :fyzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934 14 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194 15 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194 16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021 Orbital 8 9 10 11 1 F :py 0.1000 0.0000 0.7283 -4.8512 2 F :py 1.0899 -0.0000 -0.2847 2.7605 3 F :py -0.7279 -0.0000 0.3762 4.9500 4 F :py -0.0392 -0.0000 -0.2433 0.9885 5 F :dyz 0.0476 0.0000 0.0011 0.1641 6 F :dyz -0.4530 -0.0000 1.7258 -0.7884 7 F :dyz 0.8299 0.0000 0.2926 0.3581 8 F :fxxy -0.0227 -0.0650 0.0359 -0.0516 9 F :fyyy -0.0227 0.0217 0.0359 -0.0516 10 F :fyzz 0.0567 0.0000 -0.1260 0.1187 11 F :fxxy 0.3215 0.0914 -0.0782 -0.3766 12 F :fyyy 0.3215 -0.0305 -0.0782 -0.3766 13 F :fyzz -0.8321 0.0000 -0.1790 -0.8713 14 F :g500 0.0013 0.3650 -0.3420 -0.0044 15 F :g500 0.0013 -0.1217 -0.3420 -0.0044 16 F :g500 0.0587 0.0000 -0.1030 0.1959 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0154 0.0717 0.1155 -0.0000 -0.0136 -0.1812 -0.0620 2 F :dxy 0.0467 0.0831 0.0376 0.0000 0.5651 3.9413 1.0237 3 F :dxy 0.5738 -0.3730 -0.2629 -0.0000 0.1236 0.0619 -0.0191 4 F :fxyz -0.0061 0.0283 -0.0563 0.0000 -0.3630 0.1942 -0.7048 5 F :fxyz -0.0020 -0.4381 0.5319 -0.0000 0.1449 -0.1309 0.3721 6 F :g500 -0.0109 0.0473 0.0773 -0.1917 -0.1527 -0.4895 -0.0394 7 F :g500 -0.0109 0.0473 0.0773 0.1917 -0.1527 -0.4895 -0.0394 8 F :g500 -0.0055 0.0378 0.0808 -0.0000 0.2218 -0.5162 -0.4654 Orbital 8 1 F :dxy -3.7716 2 F :dxy 15.3057 3 F :dxy -0.4239 4 F :fxyz -0.0162 5 F :fxyz 0.0169 6 F :g500 -1.6363 7 F :g500 -1.6363 8 F :g500 -1.6294 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7092 -0.0022 0.0359 -0.0964 0.0297 -0.0000 0.1086 2 F :s 0.0101 0.6125 0.3226 -0.1885 -0.2030 -0.0000 0.4155 3 F :s -0.0007 0.0031 -0.3785 1.7030 -0.2163 0.0000 -2.2414 4 F :s 0.0074 0.0090 6.4811 15.3611 27.3567 -0.0000 -33.6841 5 F :s -0.0049 0.1427 12.8823 -31.0951 7.8005 -0.0000 21.4468 6 F :pz -0.0197 0.3654 0.0979 0.1438 0.0500 -0.0000 0.8097 7 F :pz 0.0152 -0.0032 0.3476 0.7557 1.3455 -0.0000 -1.9886 8 F :pz -0.0053 -0.0609 -6.4676 -10.5505 -23.9225 0.0000 29.2818 9 F :pz 0.0049 -0.0615 -4.0757 5.9068 -2.7089 0.0000 -3.1431 10 F :dxx -0.0008 0.0027 -0.0144 0.0371 -0.0275 -0.0037 -0.0422 11 F :dyy -0.0008 0.0027 -0.0144 0.0371 -0.0275 0.0037 -0.0422 12 F :dzz 0.0004 -0.0014 -0.0097 0.0349 0.0038 0.0000 -0.0328 13 F :dxx -0.0000 0.0034 -0.0418 0.0819 -0.0931 -0.0367 -0.0887 14 F :dyy -0.0000 0.0034 -0.0418 0.0819 -0.0931 0.0367 -0.0887 15 F :dzz -0.0048 0.0003 0.1184 0.4693 0.5752 0.0000 -0.9531 16 F :dxx 0.0008 0.0095 -0.2296 2.2747 0.5732 -0.6823 -3.3577 17 F :dyy 0.0008 0.0095 -0.2296 2.2747 0.5732 0.6823 -3.3577 18 F :dzz 0.0020 -0.0085 0.8686 3.7806 4.7410 0.0000 -7.1078 19 F :fxxz -0.0003 0.0002 0.0069 0.0116 0.0252 -0.0045 -0.0357 20 F :fyyz -0.0003 0.0002 0.0069 0.0116 0.0252 0.0045 -0.0357 21 F :fzzz -0.0002 0.0004 -0.0038 -0.0126 -0.0169 -0.0000 0.0236 22 F :fxxz 0.0010 0.0031 0.2665 0.4877 0.9859 0.1103 -1.3197 23 F :fyyz 0.0010 0.0031 0.2665 0.4877 0.9859 -0.1103 -1.3197 24 F :fzzz 0.0011 0.0046 0.1760 0.3549 0.6567 -0.0000 -0.9731 25 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 0.0076 -0.0107 26 F :g500 -0.0002 0.0008 -0.0135 0.0264 -0.0257 0.0000 -0.0213 27 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 -0.0088 -0.0309 28 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 -0.0076 -0.0107 29 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 0.0088 -0.0309 30 F :g500 0.0002 -0.0003 0.0011 0.0166 0.0149 0.0000 -0.0306 Orbital 8 9 10 11 12 1 F :s 0.2083 -0.0643 -0.0000 -0.3308 0.1299 2 F :s 1.3796 -0.3473 -0.0000 -0.5949 0.1706 3 F :s -3.0002 2.1473 0.0000 9.1326 -1.1911 4 F :s 23.1523 62.8918 0.0000 -20.9234 -6.0905 5 F :s 24.1904 -8.6854 -0.0000 -20.8488 13.5365 6 F :pz -0.3439 0.9331 0.0000 -0.1658 0.2834 7 F :pz 0.7657 5.2241 0.0000 -0.1751 -2.2981 8 F :pz -19.1916 -63.9958 -0.0000 6.0285 9.9165 9 F :pz -4.6792 0.0457 0.0000 3.4180 -2.2595 10 F :dxx -0.0738 -0.0001 0.0345 0.1812 -0.0561 11 F :dyy -0.0738 -0.0001 -0.0345 0.1812 -0.0561 12 F :dzz -0.0624 0.0578 0.0000 0.0987 -0.0974 13 F :dxx -0.2352 -0.0417 0.0424 0.6346 -0.1458 14 F :dyy -0.2352 -0.0417 -0.0424 0.6346 -0.1458 15 F :dzz 0.0467 1.8423 0.0000 1.3533 0.1365 16 F :dxx -1.7946 3.8078 -0.7047 2.9335 -2.3321 17 F :dyy -1.7946 3.8078 0.7047 2.9335 -2.3321 18 F :dzz 1.7290 11.4236 0.0000 1.5471 -2.3785 19 F :fxxz 0.0150 0.0849 -0.0139 -0.0034 -0.0245 20 F :fyyz 0.0150 0.0849 0.0139 -0.0034 -0.0245 21 F :fzzz -0.0025 -0.0439 0.0000 -0.0260 -0.0188 22 F :fxxz 0.6455 3.2100 0.6075 0.4237 -0.0987 23 F :fyyz 0.6455 3.2100 -0.6075 0.4237 -0.0987 24 F :fzzz 0.4109 2.4277 0.0000 0.0079 -0.9980 25 F :g500 -0.0359 -0.0098 0.0228 0.0816 -0.0128 26 F :g500 -0.0718 -0.0195 -0.0000 0.1632 -0.0257 27 F :g500 -0.0525 0.0332 -0.0414 0.0776 -0.1252 28 F :g500 -0.0359 -0.0098 -0.0228 0.0816 -0.0128 29 F :g500 -0.0525 0.0332 0.0414 0.0776 -0.1252 30 F :g500 -0.0063 0.0603 0.0000 0.0304 -0.0347 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7559 -0.4312 -0.5213 -0.3137 0.7135 -0.0000 0.3946 2 F :px 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051 3 F :px 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625 4 F :px 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635 5 F :dxz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243 6 F :dxz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277 7 F :dxz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235 8 F :fxxx 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668 9 F :fxyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668 10 F :fxzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221 11 F :fxxx 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242 12 F :fxyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242 13 F :fxzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195 14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121 15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121 16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851 Orbital 8 9 10 11 1 F :px -0.5405 2.1652 -0.0000 3.7875 2 F :px -1.6932 0.2086 0.0000 -1.5965 3 F :px -1.0613 -1.5109 -0.0000 -8.2877 4 F :px -0.7657 -0.0868 0.0000 -0.9260 5 F :dxz 0.3868 0.1376 -0.0000 -0.1124 6 F :dxz 0.7700 -2.1470 0.0000 2.3169 7 F :dxz 2.6230 -0.9999 0.0000 1.4809 8 F :fxxx -0.0268 0.0348 0.0503 -0.0511 9 F :fxyy -0.0268 0.0348 -0.1509 -0.0511 10 F :fxzz -0.0662 0.2872 -0.0000 0.1503 11 F :fxxx -0.3470 0.2780 -0.1039 0.7033 12 F :fxyy -0.3470 0.2780 0.3116 0.7033 13 F :fxzz -1.7724 0.9939 0.0000 0.0601 14 F :g500 0.2248 0.2661 0.1948 -0.2883 15 F :g500 0.2248 0.2661 -0.5845 -0.2883 16 F :g500 0.2970 -0.2744 -0.0000 -0.0572 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7559 -0.4312 -0.5213 -0.3137 0.7135 0.0000 0.3946 2 F :py 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051 3 F :py 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625 4 F :py 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635 5 F :dyz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243 6 F :dyz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277 7 F :dyz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235 8 F :fxxy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668 9 F :fyyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668 10 F :fyzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221 11 F :fxxy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242 12 F :fyyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242 13 F :fyzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195 14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121 15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121 16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851 Orbital 8 9 10 11 1 F :py -0.5405 2.1652 0.0000 3.7875 2 F :py -1.6932 0.2086 0.0000 -1.5965 3 F :py -1.0613 -1.5109 -0.0000 -8.2877 4 F :py -0.7657 -0.0868 0.0000 -0.9260 5 F :dyz 0.3868 0.1376 -0.0000 -0.1124 6 F :dyz 0.7700 -2.1470 0.0000 2.3169 7 F :dyz 2.6230 -0.9999 0.0000 1.4809 8 F :fxxy -0.0268 0.0348 -0.1509 -0.0511 9 F :fyyy -0.0268 0.0348 0.0503 -0.0511 10 F :fyzz -0.0662 0.2872 -0.0000 0.1503 11 F :fxxy -0.3470 0.2780 0.3116 0.7033 12 F :fyyy -0.3470 0.2780 -0.1039 0.7033 13 F :fyzz -1.7724 0.9939 0.0000 0.0601 14 F :g500 0.2248 0.2661 -0.5845 -0.2883 15 F :g500 0.2248 0.2661 0.1948 -0.2883 16 F :g500 0.2970 -0.2744 -0.0000 -0.0572 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0074 0.0689 -0.2079 -0.0000 -0.0586 -0.3001 -0.1348 2 F :dxy 0.0734 0.0848 0.0811 0.0000 -1.3562 4.0458 0.5101 3 F :dxy 1.3646 -1.4094 -0.6743 0.0000 -0.8793 -0.2924 -0.3084 4 F :fxyz 0.0090 -0.0278 -0.0321 -0.0000 -0.1855 -0.1846 1.0469 5 F :fxyz -0.2207 1.2151 1.5748 0.0000 1.4555 0.7990 0.7521 6 F :g500 -0.0152 0.0456 -0.1261 -0.2194 0.1678 -0.5290 -0.0775 7 F :g500 -0.0152 0.0456 -0.1261 0.2194 0.1678 -0.5290 -0.0775 8 F :g500 0.0176 -0.0828 -0.2192 -0.0000 -0.6392 -0.7880 -0.8801 Orbital 8 1 F :dxy -3.8004 2 F :dxy 15.3052 3 F :dxy -0.4641 4 F :fxyz 0.0204 5 F :fxyz -0.0852 6 F :g500 -1.6228 7 F :g500 -1.6228 8 F :g500 -1.6056 Total CPU time used in SIRIUS : 0.69 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Wed Jan 22 20:00:04 2020 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -197.1072056444593272 Iter. 1: Coupled cluster CC2 energy : -197.1071713986365239 Iter. 2: Coupled cluster CC2 energy : -197.1090833465751473 Iter. 3: Coupled cluster CC2 energy : -197.1093167050969441 Iter. 4: Coupled cluster CC2 energy : -197.1092549886483596 Iter. 5: Coupled cluster CC2 energy : -197.1092507552894233 Iter. 6: Coupled cluster CC2 energy : -197.1092522681739183 Iter. 7: Coupled cluster CC2 energy : -197.1092522861052032 Iter. 8: Coupled cluster CC2 energy : -197.1092522390791828 Iter. 9: Coupled cluster CC2 energy : -197.1092522404223644 CC2 energy converged to within 0.10D-07 is -197.109252240422 Final 2-norm of the CC vector function: 2.26783624D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4934467705 Total MP2 energy: -197.1072056445 Total CC2 energy: -197.1092522404 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6278336154 17.0842217299 2 0.7236259503 19.6908637591 3 1.1731565607 31.9232139111 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.481418624974395 @@ 1 2 -196.385626290077965 @@ 1 3 -195.936095679742891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6982 % Double Excitation Contribution : 2.3018 % ||T1||/||T2|| : 6.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.697465 | | 7 7 | 1 1 | 183 | | 0.697466 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.058400 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4158 % Double Excitation Contribution : 3.5842 % ||T1||/||T2|| : 5.1865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.685655 | | 7 7 | 1 1 | 183 | | 0.685656 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063548 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.105444 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.063548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5423 % Double Excitation Contribution : 4.4577 % ||T1||/||T2|| : 4.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925418 | | 5 5 | 1 2 | 140 | | -0.272522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043942 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.076222 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.076223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5893216123 16.0362568162 2 0.6102344792 16.6053248726 3 1.0976853675 29.8695382777 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.519930628096375 @@ 1 2 -196.499017761188810 @@ 1 3 -196.011566872886590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.3911 % / 0.3501 % ||T1||/||T2|| : 11.5719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.698153 | | 7 7 | 1 1 | 183 | | 0.698153 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.041787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1458 % Double Excitation Contribution (+/-): 0.2317 % / 0.6224 % ||T1||/||T2|| : 10.7738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.701531 | | 7 7 | 1 1 | 183 | | 0.701531 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.047772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7669 % Double Excitation Contribution (+/-): 0.3957 % / 0.8374 % ||T1||/||T2|| : 8.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.875581 | | 5 5 | 1 2 | 140 | | 0.436143 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | 0.024166 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.033554 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | 0.024166 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.033554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022209 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3294326421 8.9643181945 2 0.9641819683 26.2367259890 3 1.1570562134 31.4851011764 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.779819598359751 @@ 2 2 -196.145070272075998 @@ 2 3 -195.952196026984268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1118 % Double Excitation Contribution : 3.8882 % ||T1||/||T2|| : 4.9718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.977309 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.039698 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.105037 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.087796 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.040516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196073 Printed all double excitations greater than 0.039437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2465 % Double Excitation Contribution : 3.7535 % ||T1||/||T2|| : 5.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.975888 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.076389 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.097243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6520 % Double Excitation Contribution : 4.3480 % ||T1||/||T2|| : 4.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.970562 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.079819 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.075746 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | 0.058769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041704 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3175823645 8.6418557395 2 0.9427987722 25.6548596240 3 1.1466286106 31.2013516695 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.791669875893007 @@ 2 2 -196.166453468184926 @@ 2 3 -195.962623629809912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.4029 % / 0.8693 % ||T1||/||T2|| : 8.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.988092 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.045952 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.037903 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.043792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8453 % Double Excitation Contribution (+/-): 0.3652 % / 0.7895 % ||T1||/||T2|| : 9.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.980973 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.030061 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.037618 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.037849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5339 % Double Excitation Contribution (+/-): 0.4430 % / 1.0231 % ||T1||/||T2|| : 8.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.976208 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | -0.028890 | | 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.040611 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | -0.031579 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.037670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3294326803 8.9643192363 2 0.9641816659 26.2367177595 3 1.1570560342 31.4850962997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.779819560073093 @@ 3 2 -196.145070574503137 @@ 3 3 -195.952196206199545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1118 % Double Excitation Contribution : 3.8882 % ||T1||/||T2|| : 4.9718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.977309 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.039700 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.087796 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.105035 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.040518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196073 Printed all double excitations greater than 0.039437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2466 % Double Excitation Contribution : 3.7534 % ||T1||/||T2|| : 5.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.975888 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.076387 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.097241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6520 % Double Excitation Contribution : 4.3480 % ||T1||/||T2|| : 4.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.970562 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.075747 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.079820 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | 0.058769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3175821409 8.6418496552 2 0.9427987598 25.6548592858 3 1.1466280257 31.2013357521 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.791670099486652 @@ 3 2 -196.166453480613512 @@ 3 3 -195.962624214764844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.4029 % / 0.8693 % ||T1||/||T2|| : 8.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.988092 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.043791 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.045952 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.037903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8453 % Double Excitation Contribution (+/-): 0.3652 % / 0.7895 % ||T1||/||T2|| : 9.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.980973 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.037619 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.037850 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.030061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5340 % Double Excitation Contribution (+/-): 0.4430 % / 1.0230 % ||T1||/||T2|| : 8.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.976210 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | -0.031578 | | 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.037668 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | -0.028889 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.040608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024215 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6259253847 17.0322961298 2 0.6278334225 17.0842164800 3 1.3433673703 36.5548856490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.483326855722339 @@ 4 2 -196.481418817904455 @@ 4 3 -195.765884870097779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2291 % Double Excitation Contribution : 2.7709 % ||T1||/||T2|| : 5.9236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.695435 | | 7 6 | 1 1 | 71 | | -0.695435 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.053031 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053031 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053031 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9066 % Double Excitation Contribution : 3.0934 % ||T1||/||T2|| : 5.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694634 | | 7 6 | 1 1 | 71 | | 0.694634 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060698 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055627 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055627 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.060698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0356 % Double Excitation Contribution : 99.9644 % ||T1||/||T2|| : 0.0189 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 | 40 | | 0.005712 | | 3 2 | 1 1 | 25 | | 0.005712 | | 6 7 | 1 1 | 86 | | 0.010490 | | 6 7 | 3 1 | 88 | | 0.005160 | | 7 6 | 1 1 | 71 | | 0.010490 | | 7 6 | 3 1 | 73 | | 0.005160 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.999803 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003775 Printed all double excitations greater than 0.199964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6102344792 16.6053248726 2 0.6256828847 17.0256973695 3 1.3433658344 36.5548438532 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.499017761189435 @@ 4 2 -196.483569355709534 @@ 4 3 -195.765886406065306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1458 % Double Excitation Contribution (+/-): 0.2317 % / 0.6224 % ||T1||/||T2|| : 10.7738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.701531 | | 7 6 | 1 1 | 71 | | 0.701531 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025156 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022615 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022615 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0356 % Double Excitation Contribution (+/-): 0.2410 % / 0.7234 % ||T1||/||T2|| : 10.1339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.701920 | | 7 6 | 1 1 | 71 | | 0.701920 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029327 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024201 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024201 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1425 % Double Excitation Contribution (+/-): 0.0004 % / 99.8571 % ||T1||/||T2|| : 0.0378 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 | 40 | | -0.011353 | | 3 2 | 1 1 | 25 | | 0.011353 | | 6 7 | 1 1 | 86 | | -0.020879 | | 6 7 | 3 1 | 88 | | -0.010366 | | 7 6 | 1 1 | 71 | | 0.020879 | | 7 6 | 3 1 | 73 | | 0.010366 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.999270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.007550 Printed all double excitations greater than 0.199857 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3474524338 9.4546616701 2 0.3671280176 9.9900615422 3 1.1215259153 30.5182725826 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.761799806648867 @@ 5 2 -196.742124222782991 @@ 5 3 -195.987726325123617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8624 % Double Excitation Contribution : 3.1376 % ||T1||/||T2|| : 5.5562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694492 | | 3 7 | 1 1 | 184 | | -0.694490 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.045152 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.068743 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.045152 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5171 % Double Excitation Contribution : 3.4829 % ||T1||/||T2|| : 5.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.693651 | | 3 7 | 1 1 | 184 | | 0.693648 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.056065 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.070116 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.056065 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.070116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9702 % Double Excitation Contribution : 5.0298 % ||T1||/||T2|| : 4.3453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.942763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.052437 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.088817 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.088817 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.194905 Printed all double excitations greater than 0.044854 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.*** 3 1.20470528D+00 9.50757281D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.32036243 2 0.33869390 3 1.20470528 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00950757 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3203396087 8.7168841710 2 0.3386933664 9.2163153224 3 1.0899946768 29.6602639380 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.788912631684354 @@ 5 2 -196.770558874025113 @@ 5 3 -196.019257563594806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0719 % Double Excitation Contribution (+/-): 0.3171 % / 0.6111 % ||T1||/||T2|| : 10.3316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.699896 | | 3 7 | 1 1 | 184 | | 0.699896 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023614 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022167 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026015 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022167 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026015 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9926 % Double Excitation Contribution (+/-): 0.2978 % / 0.7096 % ||T1||/||T2|| : 9.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.701478 | | 3 7 | 1 1 | 184 | | 0.701487 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.020849 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.027497 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.026502 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027497 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026502 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.020849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5345 % Double Excitation Contribution (+/-): 0.4951 % / 0.9704 % ||T1||/||T2|| : 8.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.389701 | | 5 1 | 1 3 | 57 | | 0.895450 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.033439 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.040626 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.033439 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.040626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024212 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3356017259 9.1321875057 2 0.4742283375 12.9044094952 3 1.0304086520 28.0388457228 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.773650514494676 @@ 6 2 -196.635023902913900 @@ 6 3 -196.078843588424860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9342 % Double Excitation Contribution : 3.0658 % ||T1||/||T2|| : 5.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.963156 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037129 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.066953 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4896 % Double Excitation Contribution : 3.5104 % ||T1||/||T2|| : 5.2428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.960544 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.090138 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.038296 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.076738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution : 2.0313 % ||T1||/||T2|| : 6.9448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.699354 | | 4 7 | 1 1 | 139 | | -0.699362 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | 0.030207 | | 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.030207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3188868766 8.6773533193 2 0.4713022780 12.8247873665 3 1.0106038613 27.4999299526 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.790365363800532 @@ 6 2 -196.637949962390849 @@ 6 3 -196.098648379169560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0271 % Double Excitation Contribution (+/-): 0.3039 % / 0.6690 % ||T1||/||T2|| : 10.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.976358 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.028408 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033418 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.3665 % / 0.8133 % ||T1||/||T2|| : 9.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.975706 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.042411 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.034601 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.038769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3742 % Double Excitation Contribution (+/-): 0.1924 % / 0.4334 % ||T1||/||T2|| : 12.6014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | 0.701379 | | 4 7 | 1 1 | 139 | | -0.701322 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | 0.004511 | | 7 2 3 1 | 15 10 1 2 | 114 25 | (-) 4866 | 0.003828 | | 1 2 5 1 | 25 10 1 2 | 139 25 | (-) 4891 | -0.003828 | | 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.004510 | | 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.007120 | | 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | 0.005632 | | 5 1 1 2 | 9 19 1 1 | 9 64 | (-) 12483 | 0.003295 | | 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004182 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.004873 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.005629 | | 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | 0.007116 | | 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | 0.004158 | | 3 4 7 3 | 11 2 1 1 | 194 74 | (-) 14648 | -0.003271 | | 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | -0.005225 | | 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005224 | | 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004631 | | 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | 0.003840 | | 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | 0.004065 | | 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | -0.004883 | | 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | -0.004240 | | 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003432 | | 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | -0.003432 | | 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003280 | | 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | 0.004942 | | 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | -0.004970 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | -0.003779 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | -0.003609 | | 5 5 1 6 | 11 17 1 1 | 11 127 | (+) 24959 | 0.003194 | | 5 5 1 6 | 11 17 1 1 | 11 127 | (-) 24959 | 0.003936 | | 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | -0.003788 | | 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | 0.003784 | | 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | 0.004057 | | 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | 0.003558 | | 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | 0.004926 | | 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | 0.003782 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.004142 | | 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | 0.004874 | | 1 5 5 6 | 4 16 1 1 | 118 126 | (+) 24868 | 0.003854 | | 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | -0.003741 | | 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004793 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007390 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003736 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | -0.004321 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | -0.004003 | | 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | -0.003302 | | 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | 0.003247 | | 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | -0.004898 | | 3 5 7 6 | 13 27 1 1 | 196 137 | (-) 27124 | -0.003965 | | 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.003795 | | 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | -0.005011 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.004502 | | 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | 0.006782 | | 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.006372 | | 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | 0.005613 | | 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.005924 | | 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.004709 | | 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.004663 | | 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | -0.003851 | | 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.015514 | | 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.005074 | | 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | 0.003819 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.010292 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.012009 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.004122 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.004523 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | -0.004129 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | 0.004530 | | 2 5 5 5 | 1 17 1 2 | 82 156 | (+) 51620 | -0.003238 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | -0.005779 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | 0.008628 | | 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.004992 | | 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | 0.004708 | | 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | 0.004663 | | 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003850 | | 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | -0.012030 | | 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | -0.004533 | | 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004557 | | 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | -0.015491 | | 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | -0.005063 | | 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.003791 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.005779 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.008627 | | 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | 0.004626 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (+) 56153 | -0.003238 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | 0.004991 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (+) 56176 | 0.003324 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.005959 | | 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | 0.005985 | | 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.006435 | | 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | -0.004339 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (+) 56193 | 0.003839 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | 0.006310 | | 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.005010 | | 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | 0.007405 | | 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | -0.010291 | | 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | -0.004121 | | 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.004128 | | 1 7 7 6 | 26 12 1 1 | 145 82 | (-) 69641 | -0.003327 | | 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | -0.004626 | | 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | -0.004873 | | 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.004941 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | -0.005769 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | 0.004969 | | 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003787 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.004282 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.004581 | | 7 7 2 5 | 10 12 1 2 | 34 107 | (+) 82904 | 0.003194 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | 0.004745 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | -0.005058 | | 6 7 3 5 | 3 9 1 2 | 42 104 | (-) 82612 | 0.003458 | | 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004065 | | 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | -0.003280 | | 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | 0.004631 | | 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.003840 | | 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004239 | | 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004883 | | 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004793 | | 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | -0.003779 | | 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.003782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.003164 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3356016392 9.1321851457 2 0.4742283966 12.9044111027 3 1.0304086654 28.0388460870 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.773650601225796 @@ 7 2 -196.635023843839946 @@ 7 3 -196.078843575040707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9342 % Double Excitation Contribution : 3.0658 % ||T1||/||T2|| : 5.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.963156 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.066953 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037129 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4896 % Double Excitation Contribution : 3.5104 % ||T1||/||T2|| : 5.2428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.960544 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.038297 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.076738 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.090138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution : 2.0313 % ||T1||/||T2|| : 6.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | -0.699360 | | 4 6 | 1 1 | 112 | | 0.699355 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.030208 | | 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.030208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3188870237 8.6773573216 2 0.4713024672 12.8247925128 3 1.0106054416 27.4999729568 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.790365216718158 @@ 7 2 -196.637949773268360 @@ 7 3 -196.098646798796693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0271 % Double Excitation Contribution (+/-): 0.3039 % / 0.6690 % ||T1||/||T2|| : 10.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.976358 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.028409 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033418 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.3665 % / 0.8133 % ||T1||/||T2|| : 9.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.975706 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.034600 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.038768 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.042410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3742 % Double Excitation Contribution (+/-): 0.1923 % / 0.4334 % ||T1||/||T2|| : 12.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.701352 | | 4 6 | 1 1 | 112 | | 0.701352 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | 0.004510 | | 7 3 3 1 | 13 10 1 2 | 112 25 | (-) 4864 | 0.003828 | | 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.004510 | | 1 3 5 1 | 8 10 1 2 | 122 25 | (-) 4874 | 0.003828 | | 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.007116 | | 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | -0.005629 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.004873 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.005632 | | 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | -0.007119 | | 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | -0.004182 | | 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004158 | | 3 1 7 3 | 7 10 1 1 | 190 63 | (-) 12466 | -0.003271 | | 3 1 7 3 | 9 21 1 1 | 192 74 | (-) 14646 | -0.003296 | | 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | -0.005225 | | 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005225 | | 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004239 | | 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | -0.004631 | | 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.003840 | | 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004065 | | 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004883 | | 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003432 | | 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | 0.003432 | | 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003280 | | 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.004969 | | 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.004941 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | 0.003779 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | 0.003558 | | 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.003783 | | 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | 0.003795 | | 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | 0.003610 | | 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.004897 | | 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.003784 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.004278 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.004135 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.004745 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.004873 | | 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003787 | | 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | -0.004057 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | 0.007390 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | 0.003735 | | 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | -0.004793 | | 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003741 | | 1 5 5 7 | 24 19 1 1 | 138 137 | (+) 27066 | 0.003854 | | 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | -0.003302 | | 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.004926 | | 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | -0.003247 | | 3 5 7 7 | 9 8 1 1 | 192 126 | (+) 24942 | -0.003194 | | 3 5 7 7 | 9 8 1 1 | 192 126 | (-) 24942 | -0.003965 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | -0.004321 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | -0.004003 | | 3 5 7 7 | 10 19 1 1 | 193 137 | (-) 27121 | -0.003936 | | 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | -0.005010 | | 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004626 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (-) 40094 | 0.003324 | | 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | 0.010292 | | 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | 0.004122 | | 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.004128 | | 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007405 | | 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.005010 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | -0.005779 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | 0.008627 | | 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004626 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (+) 65434 | 0.003238 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.004991 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.010292 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.012031 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.004122 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.004533 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | -0.004128 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | 0.004557 | | 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | -0.004708 | | 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | -0.004663 | | 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003851 | | 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | 0.006435 | | 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | 0.004339 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (+) 65459 | -0.003839 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.006310 | | 8 5 2 5 | 7 28 1 2 | 52 167 | (+) 67796 | -0.003238 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (+) 65472 | -0.003323 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | 0.005960 | | 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.005985 | | 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | 0.012009 | | 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | 0.004523 | | 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004529 | | 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | 0.015514 | | 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | 0.005073 | | 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.003819 | | 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.004708 | | 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.004663 | | 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | -0.003851 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.004500 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.005779 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.008627 | | 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | -0.004991 | | 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.015492 | | 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.005063 | | 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | 0.003791 | | 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.005613 | | 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | -0.005924 | | 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.006782 | | 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | -0.006371 | | 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | 0.004873 | | 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | -0.003779 | | 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | 0.003783 | | 6 6 3 5 | 12 12 1 2 | 51 107 | (+) 82921 | 0.003194 | | 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004631 | | 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | 0.003840 | | 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | 0.004239 | | 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | -0.004883 | | 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.003280 | | 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | 0.004941 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.005769 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.004969 | | 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | -0.004065 | | 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | -0.004793 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.004569 | | 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.005057 | | 8 5 1 6 | 8 16 3 1 | 24 126 | (-) 84794 | 0.003459 | | 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | 0.003787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.003164 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3474523751 9.4546600736 2 0.3526791171 9.5968869586 3 1.4127455112 38.4427608965 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.761799865317698 @@ 8 2 -196.756573123309892 @@ 8 3 -195.696506729208920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8624 % Double Excitation Contribution : 3.1376 % ||T1||/||T2|| : 5.5562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694488 | | 3 6 | 1 1 | 71 | | 0.694494 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058955 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.054940 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.054940 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9697 % Double Excitation Contribution : 3.0303 % ||T1||/||T2|| : 5.6568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694810 | | 3 6 | 1 1 | 71 | | -0.694809 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.059126 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.052172 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.052172 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.059126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1399 % Double Excitation Contribution : 99.8601 % ||T1||/||T2|| : 0.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.007911 | | 2 7 | 3 1 | 88 | | 0.024603 | | 3 6 | 1 1 | 71 | | -0.007911 | | 3 6 | 3 1 | 73 | | 0.024603 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706602 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.706596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.007480 Printed all double excitations greater than 0.199860 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3386933696 9.2163154108 2 0.3541411968 9.6366721703 3 1.4127532101 38.4429703939 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.770558870776625 @@ 8 2 -196.755111043636873 @@ 8 3 -195.696499030322201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9926 % Double Excitation Contribution (+/-): 0.2978 % / 0.7096 % ||T1||/||T2|| : 9.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.701483 | | 3 6 | 1 1 | 71 | | 0.701483 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.020849 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028012 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.020849 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025986 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025986 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9208 % Double Excitation Contribution (+/-): 0.3159 % / 0.7633 % ||T1||/||T2|| : 9.5742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.701815 | | 3 6 | 1 1 | 71 | | 0.701815 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.021386 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028425 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021386 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027861 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027861 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4853 % Double Excitation Contribution (+/-): 5.0315 % / 94.4832 % ||T1||/||T2|| : 0.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.014496 | | 2 7 | 3 1 | 88 | | -0.045374 | | 3 6 | 1 1 | 71 | | -0.014496 | | 3 6 | 3 1 | 73 | | 0.045374 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.224274 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.687313 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.687313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.013933 Printed all double excitations greater than 0.199514 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -197.1092522404223644 Iter. 1: Coupled cluster CCSD energy : -197.1029991969588764 Iter. 2: Coupled cluster CCSD energy : -197.1073892264122662 Iter. 3: Coupled cluster CCSD energy : -197.1082045931284199 Iter. 4: Coupled cluster CCSD energy : -197.1081428366724424 Iter. 5: Coupled cluster CCSD energy : -197.1081450844511949 Iter. 6: Coupled cluster CCSD energy : -197.1081448730468253 Iter. 7: Coupled cluster CCSD energy : -197.1081445758230757 Iter. 8: Coupled cluster CCSD energy : -197.1081444897184554 Iter. 9: Coupled cluster CCSD energy : -197.1081444705675096 Iter. 10: Coupled cluster CCSD energy : -197.1081444687048929 CCSD energy converged to within 0.10D-07 is -197.108144468705 Final 2-norm of the CC vector function: 1.90902027D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4934467705 Total RSTAR energy: -197.1092522404 Total CCSD energy: -197.1081444687 +--------------------------------------------+ ! 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: 92425 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 0.6292211213 17.1219776859 2 0.7393044780 20.1174981999 3 1.0109036556 27.5080877720 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.478923347361615 @@ 1 2 -196.368839990671773 @@ 1 3 -196.097240813096079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5878 % Double Excitation Contribution : 2.4122 % ||T1||/||T2|| : 6.3605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.696856 | | 7 7 | 1 1 | 183 | | 0.696856 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.060307 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.060306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9764 % Double Excitation Contribution : 3.0236 % ||T1||/||T2|| : 5.6633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.685811 | | 7 7 | 1 1 | 183 | | 0.685811 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.058880 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.086795 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6452 % Double Excitation Contribution : 99.3548 % ||T1||/||T2|| : 0.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.063877 | | 2 2 | 1 1 | 82 | | 0.029567 | | 3 3 | 1 1 | 97 | | 0.029574 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.327514 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.327628 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.467310 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.236904 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.467481 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.237002 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.307060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.016065 Printed all double excitations greater than 0.199354 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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 0.5899025850 16.0520658856 2 0.6115795136 16.6419251189 3 1.0725272311 29.1849505619 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.518241883752182 @@ 1 2 -196.496564955128918 @@ 1 3 -196.035617237576332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3191 % Double Excitation Contribution (+/-): 0.3601 % / 0.3209 % ||T1||/||T2|| : 12.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697907 | | 7 7 | 1 1 | 183 | | 0.697907 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1905 % Double Excitation Contribution (+/-): 0.1766 % / 0.6329 % ||T1||/||T2|| : 11.0694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.701421 | | 7 7 | 1 1 | 183 | | 0.701421 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.047336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6230 % Double Excitation Contribution (+/-): 97.0542 % / 0.3228 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.107389 | | 2 2 | 1 1 | 82 | | -0.068925 | | 3 3 | 1 1 | 97 | | -0.068925 | | 5 5 | 1 2 | 140 | | 0.054322 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.965503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.032391 Printed all double excitations greater than 0.197360 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.3402703086 9.2592261025 2 0.9700609606 26.3967015056 3 1.0222453605 27.8167112604 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.767874160105208 @@ 2 2 -196.138083508118910 @@ 2 3 -196.085899108242103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5876 % Double Excitation Contribution : 3.4124 % ||T1||/||T2|| : 5.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.979184 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.040354 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.097573 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.074550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2976 % Double Excitation Contribution : 4.7024 % ||T1||/||T2|| : 4.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.969568 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.064178 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.091762 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.091335 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.048529 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.046007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0913 % Double Excitation Contribution : 99.9087 % ||T1||/||T2|| : 0.0302 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 | 46 | | 0.022356 | | 1 2 | 2 1 | 47 | | 0.008631 | | 2 1 | 1 3 | 31 | | -0.016049 | | 5 6 | 2 1 | 112 | | -0.007703 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.247496 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.468915 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.773391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.006043 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.3272110716 8.9038661858 2 0.9486824865 25.8149636329 3 0.9854018417 26.8141481148 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.780933397152893 @@ 2 2 -196.159461982223775 @@ 2 3 -196.122742627037184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9653 % Double Excitation Contribution (+/-): 0.2779 % / 0.7568 % ||T1||/||T2|| : 9.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.988495 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.042749 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.030122 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.038302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.3295 % / 0.8851 % ||T1||/||T2|| : 9.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.978716 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.022914 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.033200 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.035733 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.022177 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.033015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2191 % Double Excitation Contribution (+/-): 56.3493 % / 43.4315 % ||T1||/||T2|| : 0.0469 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 | 46 | | -0.031428 | | 2 1 | 1 3 | 31 | | 0.018260 | | 5 6 | 2 1 | 112 | | 0.027647 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.469302 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.708221 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.215438 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.332986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.009362 Printed all double excitations greater than 0.199781 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.3402703087 9.2592261064 2 0.9700609607 26.3967015082 3 1.0222453604 27.8167112584 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.767874159961849 @@ 3 2 -196.138083508021367 @@ 3 3 -196.085899108316454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5876 % Double Excitation Contribution : 3.4124 % ||T1||/||T2|| : 5.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.979184 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.040354 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.074550 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.097573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2976 % Double Excitation Contribution : 4.7024 % ||T1||/||T2|| : 4.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.969568 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.064178 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.091762 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.048529 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.091335 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.046007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0913 % Double Excitation Contribution : 99.9087 % ||T1||/||T2|| : 0.0302 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 | 54 | | 0.022356 | | 1 3 | 2 1 | 55 | | 0.008631 | | 3 1 | 1 3 | 31 | | -0.016049 | | 5 7 | 2 1 | 120 | | -0.007703 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.468913 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.247495 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.773392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.006043 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.3272110706 8.9038661598 2 0.9486824864 25.8149636313 3 0.9854018421 26.8141481268 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.780933398106555 @@ 3 2 -196.159461982281954 @@ 3 3 -196.122742626595709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9653 % Double Excitation Contribution (+/-): 0.2779 % / 0.7568 % ||T1||/||T2|| : 9.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.988495 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.038302 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.042749 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.030122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.3295 % / 0.8851 % ||T1||/||T2|| : 9.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.978716 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.033200 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.035733 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.022914 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.033015 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.022177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2191 % Double Excitation Contribution (+/-): 56.3493 % / 43.4315 % ||T1||/||T2|| : 0.0469 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 | 54 | | -0.031429 | | 3 1 | 1 3 | 31 | | 0.018260 | | 5 7 | 2 1 | 120 | | 0.027647 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.215518 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.469221 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.708221 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.333067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.009362 Printed all double excitations greater than 0.199781 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.6276342114 17.0787956709 2 0.6292204703 17.1219599708 3 0.9929723571 27.0201523176 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.480510257262381 @@ 4 2 -196.478923998377581 @@ 4 3 -196.115172111654687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1278 % Double Excitation Contribution : 2.8722 % ||T1||/||T2|| : 5.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694839 | | 7 6 | 1 1 | 71 | | -0.694839 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.054110 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.054110 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.054110 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.054110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7298 % Double Excitation Contribution : 3.2702 % ||T1||/||T2|| : 5.4387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.693786 | | 7 6 | 1 1 | 71 | | 0.693786 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.064412 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055677 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055677 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.064412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0516 % Double Excitation Contribution : 99.9484 % ||T1||/||T2|| : 0.0227 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 | 40 | | 0.014699 | | 3 2 | 1 1 | 25 | | 0.014699 | | 6 7 | 1 1 | 86 | | -0.006173 | | 7 6 | 1 1 | 71 | | -0.006173 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.786819 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.351829 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.351829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.004544 Printed all double excitations greater than 0.199948 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.6115795136 16.6419251189 2 0.6270843414 17.0638329458 3 0.9528409173 25.9281202904 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.496564955128946 @@ 4 2 -196.481060127307501 @@ 4 3 -196.155303551450260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1905 % Double Excitation Contribution (+/-): 0.1766 % / 0.6329 % ||T1||/||T2|| : 11.0694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.701421 | | 7 6 | 1 1 | 71 | | 0.701421 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025991 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021345 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021345 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0709 % Double Excitation Contribution (+/-): 0.1810 % / 0.7481 % ||T1||/||T2|| : 10.3260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.701795 | | 7 6 | 1 1 | 71 | | 0.701795 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.031162 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021850 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021850 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0365 % Double Excitation Contribution (+/-): 0.1460 % / 99.8175 % ||T1||/||T2|| : 0.0191 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 | 40 | | -0.007655 | | 3 2 | 1 1 | 25 | | 0.007655 | | 6 7 | 1 1 | 86 | | 0.010630 | | 7 6 | 1 1 | 71 | | -0.010630 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.796789 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.346614 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.346614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.003821 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3522007318 9.5838694329 2 0.3735430846 10.1646243948 3 1.0994041780 29.9163094883 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.755943736874201 @@ 5 2 -196.734601384075120 @@ 5 3 -196.008740290752343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution : 3.0723 % ||T1||/||T2|| : 5.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694549 | | 3 7 | 1 1 | 184 | | -0.694548 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.039666 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.070477 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.039666 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.070477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7041 % Double Excitation Contribution : 3.2959 % ||T1||/||T2|| : 5.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694188 | | 3 7 | 1 1 | 184 | | 0.694188 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.050507 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.069566 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.050507 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.069566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196676 Printed all double excitations greater than 0.036309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6842 % Double Excitation Contribution : 89.3158 % ||T1||/||T2|| : 0.3459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | 0.163400 | | 5 1 | 1 3 | 57 | | -0.280110 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.569475 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.277894 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.569433 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.277873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.065373 Printed all double excitations greater than 0.189014 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237594513 8.8099428209 2 0.3431519343 9.3376391264 3 1.0705757137 29.1318470708 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.784385017406748 @@ 5 2 -196.764992534415114 @@ 5 3 -196.037568755025291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1715 % Double Excitation Contribution (+/-): 0.2499 % / 0.5786 % ||T1||/||T2|| : 10.9406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.699920 | | 3 7 | 1 1 | 184 | | 0.699920 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021388 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.020193 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026206 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.020193 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026206 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2136 % / 0.6833 % ||T1||/||T2|| : 10.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.701662 | | 3 7 | 1 1 | 184 | | 0.701660 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026559 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.026281 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026559 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2197 % Double Excitation Contribution (+/-): 0.0993 % / 91.6810 % ||T1||/||T2|| : 0.2993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.128097 | | 1 5 | 2 2 | 143 | | -0.076213 | | 5 1 | 1 3 | 57 | | -0.243268 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.643470 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.642654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.057340 Printed all double excitations greater than 0.191604 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401299189 9.2554059048 2 0.4812984012 13.0967957160 3 1.0262939951 27.9268802143 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.768014549794827 @@ 6 2 -196.626846067456114 @@ 6 3 -196.081850473560507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9849 % Double Excitation Contribution : 3.0151 % ||T1||/||T2|| : 5.6716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.961456 | | 1 6 | 2 1 | 113 | | 0.200163 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037886 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.060592 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196962 Printed all double excitations greater than 0.034728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7251 % Double Excitation Contribution : 3.2749 % ||T1||/||T2|| : 5.4347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | -0.198577 | | 1 6 | 2 1 | 113 | | 0.959389 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.088144 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.067859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8414 % Double Excitation Contribution : 3.1586 % ||T1||/||T2|| : 5.5371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.695291 | | 4 7 | 1 1 | 139 | | -0.695294 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.041339 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.041340 | | 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | 0.037281 | | 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.037281 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.041339 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.041340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035545 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3226747556 8.7804267487 2 0.4778198931 13.0021406941 3 1.0073671736 27.4118552004 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.785469713134091 @@ 6 2 -196.630324575614054 @@ 6 3 -196.100777295140404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.2327 % / 0.6544 % ||T1||/||T2|| : 10.5703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975519 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024120 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031420 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.036973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9834 % Double Excitation Contribution (+/-): 0.2639 % / 0.7527 % ||T1||/||T2|| : 9.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.974908 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.040897 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.027912 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.034876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0630 % Double Excitation Contribution (+/-): 0.2385 % / 0.6985 % ||T1||/||T2|| : 10.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | 0.700194 | | 4 7 | 1 1 | 139 | | -0.700144 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.028514 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.025131 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.028357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019360 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401299189 9.2554059036 2 0.4812984012 13.0967957154 3 1.0262939951 27.9268802142 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.768014549839393 @@ 7 2 -196.626846067479420 @@ 7 3 -196.081850473561019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9849 % Double Excitation Contribution : 3.0151 % ||T1||/||T2|| : 5.6716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.961456 | | 1 7 | 2 1 | 121 | | 0.200163 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.060592 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037886 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196962 Printed all double excitations greater than 0.034728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7251 % Double Excitation Contribution : 3.2749 % ||T1||/||T2|| : 5.4347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | -0.198577 | | 1 7 | 2 1 | 121 | | 0.959389 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.067859 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.088144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8414 % Double Excitation Contribution : 3.1586 % ||T1||/||T2|| : 5.5371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | -0.695293 | | 4 6 | 1 1 | 112 | | 0.695291 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.041340 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.041339 | | 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.037281 | | 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.037281 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.041339 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.041340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035545 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3226747554 8.7804267436 2 0.4778198935 13.0021407041 3 1.0073671723 27.4118551663 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.785469713322044 @@ 7 2 -196.630324575244344 @@ 7 3 -196.100777296393687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.2327 % / 0.6544 % ||T1||/||T2|| : 10.5703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975519 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024120 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031420 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.036973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9834 % Double Excitation Contribution (+/-): 0.2639 % / 0.7527 % ||T1||/||T2|| : 9.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.974908 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.027912 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.034876 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.040897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0630 % Double Excitation Contribution (+/-): 0.2385 % / 0.6985 % ||T1||/||T2|| : 10.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.700169 | | 4 6 | 1 1 | 112 | | 0.700169 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.025131 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.028514 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.028357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019360 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3522006871 9.5838682146 2 0.3575821285 9.7303046849 3 1.0808552203 29.4115666755 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.755943781646351 @@ 8 2 -196.750562340216618 @@ 8 3 -196.027289248382999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution : 3.0723 % ||T1||/||T2|| : 5.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694549 | | 3 6 | 1 1 | 71 | | 0.694549 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.059528 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.050614 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.050614 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.059528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0720 % Double Excitation Contribution : 2.9280 % ||T1||/||T2|| : 5.7578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694988 | | 3 6 | 1 1 | 71 | | -0.694988 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.059582 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.047917 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.047917 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.059582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0068 % Double Excitation Contribution : 99.9932 % ||T1||/||T2|| : 0.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 87 | | -0.002578 | | 2 7 | 3 1 | 88 | | 0.004474 | | 3 6 | 2 1 | 72 | | -0.002578 | | 3 6 | 3 1 | 73 | | 0.004474 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.602182 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.302980 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.602168 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.302977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3431519353 9.3376391526 2 0.3592616298 9.7760062396 3 1.0306388916 28.0451108609 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.764992533449657 @@ 8 2 -196.748882838934662 @@ 8 3 -196.077505577111964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2136 % / 0.6833 % ||T1||/||T2|| : 10.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.701661 | | 3 6 | 1 1 | 71 | | 0.701661 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028177 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.024663 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024663 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0459 % Double Excitation Contribution (+/-): 0.2281 % / 0.7260 % ||T1||/||T2|| : 10.1887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.702075 | | 3 6 | 1 1 | 71 | | 0.702075 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028080 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025784 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.025784 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0101 % Double Excitation Contribution (+/-): 90.5309 % / 9.4589 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.006171 | | 2 7 | 3 1 | 88 | | 0.002763 | | 3 6 | 1 1 | 71 | | 0.006171 | | 3 6 | 3 1 | 73 | | -0.002763 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.912504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.002015 Printed all double excitations greater than 0.199990 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -197.1081444687048929 Iter. 1: Coupled cluster CC3 energy : -197.1207858814682936 Iter. 2: Coupled cluster CC3 energy : -197.1204767906072561 Iter. 3: Coupled cluster CC3 energy : -197.1205992721945677 Iter. 4: Coupled cluster CC3 energy : -197.1206415611684690 Iter. 5: Coupled cluster CC3 energy : -197.1206316226464708 Iter. 6: Coupled cluster CC3 energy : -197.1206315768777984 Iter. 7: Coupled cluster CC3 energy : -197.1206317559985166 Iter. 8: Coupled cluster CC3 energy : -197.1206317184036720 Iter. 9: Coupled cluster CC3 energy : -197.1206317206886922 CC3 energy converged to within 0.10D-07 is -197.120631720689 Final 2-norm of the CC vector function: 1.56294629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4934467705 Total RSTAR energy: -197.1081444687 Total CC3 energy: -197.1206317207 +--------------------------------------------+ ! 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: 92425 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= 1.010904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6295330193 17.1304648609 2 0.7332224826 19.9519986862 3 0.7365763509 20.0432620851 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.491098701392929 @@ 1 2 -196.387409238059433 @@ 1 3 -196.384055369757903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7132 % Double Excitation Contribution : 3.2868 % ||T1||/||T2|| : 5.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.693672 | | 7 7 | 1 1 | 183 | | 0.693672 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.073134 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.073134 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.036620 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.036620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1940 % Double Excitation Contribution : 99.8060 % ||T1||/||T2|| : 0.0441 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 | 82 | | 0.010163 | | 3 3 | 1 1 | 97 | | -0.010163 | | 6 6 | 1 1 | 168 | | -0.029365 | | 7 7 | 1 1 | 183 | | 0.029365 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.267756 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.267756 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.550779 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.223457 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.550779 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.223457 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.203063 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.203063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.008808 Printed all double excitations greater than 0.199806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5384 % Double Excitation Contribution : 5.4616 % ||T1||/||T2|| : 4.1605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.677309 | | 7 7 | 1 1 | 183 | | 0.677309 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.074401 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.117627 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.074401 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.047551 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.072271 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194462 Printed all double excitations greater than 0.046740 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= 0.736576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629390 17.126564 2 0.736239 20.034071 3 0.754396 20.528164 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= 0.754396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629400 17.126852 2 0.736262 20.034702 3 0.753158 20.494464 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= 0.753158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629398 17.126796 2 0.736257 20.034574 3 0.753240 20.496698 Converged root to diff. -0.000082 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.367391908726717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8134 % Double Excitation Contribution : 3.1866 % ||T1||/||T2|| : 5.5120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.694038 | | 7 7 | 1 1 | 183 | | 0.694038 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.072101 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.072101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1516 % Double Excitation Contribution : 4.8484 % ||T1||/||T2|| : 4.4300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.679581 | | 7 7 | 1 1 | 183 | | 0.679581 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.073155 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.114583 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.073155 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.056343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1375 % Double Excitation Contribution : 99.8625 % ||T1||/||T2|| : 0.0371 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 | 82 | | 0.010655 | | 3 3 | 1 1 | 97 | | -0.010655 | | 6 6 | 1 1 | 168 | | -0.023874 | | 7 7 | 1 1 | 183 | | 0.023874 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.268299 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.268299 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.548403 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.229743 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.548403 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.229743 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.202185 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.202185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.007415 Printed all double excitations greater than 0.199862 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= 0.736257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629392 17.126629 2 0.736238 20.034061 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.384393518155036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8178 % Double Excitation Contribution : 3.1822 % ||T1||/||T2|| : 5.5159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.694054 | | 7 7 | 1 1 | 183 | | 0.694054 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.072027 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.072027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1778 % Double Excitation Contribution : 4.8222 % ||T1||/||T2|| : 4.4427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.679678 | | 7 7 | 1 1 | 183 | | 0.679678 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.073059 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.114386 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.073059 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.055520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629337 17.125121 Converged root to diff. 0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.491295081559514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8517 % Double Excitation Contribution : 3.1483 % ||T1||/||T2|| : 5.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.694177 | | 7 7 | 1 1 | 183 | | 0.694177 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.071637 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.071637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035487 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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= 1.072527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5933483079 16.1458287777 2 0.6136338263 16.6978258118 3 0.7757397880 21.1089534186 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.527283412746414 @@ 1 2 -196.506997894385989 @@ 1 3 -196.344891932673107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0464 % Double Excitation Contribution (+/-): 0.5801 % / 0.3735 % ||T1||/||T2|| : 10.1914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697008 | | 7 7 | 1 1 | 183 | | 0.697008 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.052130 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.027048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8402 % Double Excitation Contribution (+/-): 0.2196 % / 0.9402 % ||T1||/||T2|| : 9.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.700124 | | 7 7 | 1 1 | 183 | | 0.700124 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.060563 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.032373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1890 % Double Excitation Contribution (+/-): 98.6313 % / 0.1797 % ||T1||/||T2|| : 0.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.073785 | | 7 7 | 1 1 | 183 | | 0.073785 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.981838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.021808 Printed all double excitations greater than 0.198807 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= 0.775740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592845 16.132140 2 0.613269 16.687907 3 0.804523 21.892181 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= 0.804523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592887 16.133277 2 0.613305 16.688865 3 0.802047 21.824808 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= 0.802047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592880 16.133089 2 0.613298 16.688676 3 0.802262 21.830648 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= 0.802262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592881 16.133105 2 0.613298 16.688692 3 0.802243 21.830142 Converged root to diff. 0.000019 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.318388750187921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0835 % Double Excitation Contribution (+/-): 0.5461 % / 0.3704 % ||T1||/||T2|| : 10.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697135 | | 7 7 | 1 1 | 183 | | 0.697135 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050850 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.023654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8868 % Double Excitation Contribution (+/-): 0.2163 % / 0.8969 % ||T1||/||T2|| : 9.4251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.700296 | | 7 7 | 1 1 | 183 | | 0.700296 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059332 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.028919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8818 % Double Excitation Contribution (+/-): 98.9285 % / 0.1896 % ||T1||/||T2|| : 0.0943 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 | 82 | | -0.023268 | | 3 3 | 1 1 | 97 | | -0.023268 | | 6 6 | 1 1 | 168 | | 0.061902 | | 7 7 | 1 1 | 183 | | 0.061902 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.982515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.018781 Printed all double excitations greater than 0.199116 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= 0.613298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592612 16.125794 2 0.613097 16.683225 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= 0.613097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592612 16.125780 2 0.613097 16.683211 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 -196.507534982588425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1024 % Double Excitation Contribution (+/-): 0.5294 % / 0.3682 % ||T1||/||T2|| : 10.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697201 | | 7 7 | 1 1 | 183 | | 0.697201 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050127 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.022075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9109 % Double Excitation Contribution (+/-): 0.2143 % / 0.8748 % ||T1||/||T2|| : 9.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.700384 | | 7 7 | 1 1 | 183 | | 0.700384 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.058537 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.027369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020872 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592588 16.125149 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.528043396327689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1038 % Double Excitation Contribution (+/-): 0.5283 % / 0.3679 % ||T1||/||T2|| : 10.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697208 | | 7 7 | 1 1 | 183 | | 0.697208 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050061 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.022028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018933 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 1.022245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3421053444 9.3091599659 2 0.7326926328 19.9375807394 3 0.8678694362 23.6159286717 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.778526376319576 @@ 2 2 -196.387939087871501 @@ 2 3 -196.252762284519491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7060 % Double Excitation Contribution : 5.2940 % ||T1||/||T2|| : 4.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.969463 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048104 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.131372 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.107359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 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 | 46 | | 0.016411 | | 5 6 | 1 1 | 111 | | 0.014430 | | 5 6 | 2 1 | 112 | | -0.009841 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.584958 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.746295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.004970 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6455 % Double Excitation Contribution : 97.3545 % ||T1||/||T2|| : 0.1648 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 | 46 | | 0.042521 | | 5 6 | 2 1 | 112 | | -0.152979 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.655538 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.479003 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.415489 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.238965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.032530 Printed all double excitations greater than 0.197337 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= 0.867869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341684 9.297708 2 0.747637 20.344245 3 0.880337 23.955196 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= 0.880337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341717 9.298604 2 0.746505 20.313444 3 0.879394 23.929540 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= 0.879394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341714 9.298513 2 0.746591 20.315771 3 0.879466 23.931496 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.241165392971226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8463 % Double Excitation Contribution : 5.1537 % ||T1||/||T2|| : 4.2899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970186 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.047682 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.129015 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.104857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0586 % Double Excitation Contribution : 99.9414 % ||T1||/||T2|| : 0.0242 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 | 46 | | 0.016453 | | 1 2 | 2 1 | 47 | | 0.004914 | | 5 6 | 1 1 | 111 | | 0.013191 | | 5 6 | 2 1 | 112 | | -0.009839 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.578149 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.748523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.004843 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2793 % Double Excitation Contribution : 96.7207 % ||T1||/||T2|| : 0.1841 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 | 46 | | 0.044389 | | 5 6 | 2 1 | 112 | | -0.171637 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.659154 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.477483 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.409836 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.228174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.036218 Printed all double excitations greater than 0.196693 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= 0.746591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341400 9.289970 2 0.758049 20.627573 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= 0.758049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341427 9.290708 2 0.757110 20.602006 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= 0.757110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341424 9.290625 2 0.757186 20.604075 Converged root to diff. -0.000076 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.363445857337524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9495 % Double Excitation Contribution : 5.0505 % ||T1||/||T2|| : 4.3359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970719 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.047354 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.127255 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.103010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0567 % Double Excitation Contribution : 99.9433 % ||T1||/||T2|| : 0.0238 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 | 46 | | 0.016500 | | 1 2 | 2 1 | 47 | | 0.004997 | | 5 6 | 1 1 | 111 | | 0.012324 | | 5 6 | 2 1 | 112 | | -0.009816 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.573002 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.750156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.004761 Printed all double excitations greater than 0.199943 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340661 9.269855 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340659 9.269804 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.779972695751326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2185 % Double Excitation Contribution : 4.7815 % ||T1||/||T2|| : 4.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.972108 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.046438 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.122576 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.098176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.043734 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.985402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3302120205 8.9855261601 2 0.7180472349 19.5390591888 3 0.7571972645 20.6043856867 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.790419700205547 @@ 2 2 -196.402584485824462 @@ 2 3 -196.363434456201560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3644 % Double Excitation Contribution (+/-): 0.4504 % / 1.1852 % ||T1||/||T2|| : 7.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.985388 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.058718 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.045147 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.054454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0546 % Double Excitation Contribution (+/-): 88.8369 % / 11.1085 % ||T1||/||T2|| : 0.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.005242 | | 5 6 | 1 1 | 111 | | 0.015006 | | 5 6 | 2 1 | 112 | | -0.016122 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.224848 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.223722 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.903598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.004674 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5542 % Double Excitation Contribution (+/-): 10.9230 % / 88.5228 % ||T1||/||T2|| : 0.0747 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 | 46 | | -0.059549 | | 5 6 | 1 1 | 111 | | -0.022772 | | 5 6 | 2 1 | 112 | | 0.033912 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.621393 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.316883 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.346898 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.501351 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.227372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.014889 Printed all double excitations greater than 0.199445 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= 0.757197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329532 8.967029 2 0.737255 20.061742 3 0.775336 21.097967 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= 0.775336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329584 8.968430 2 0.735860 20.023780 3 0.774012 21.061942 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= 0.774012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329575 8.968201 2 0.735963 20.026568 3 0.774109 21.064576 Converged root to diff. -0.000097 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.346522782181836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.4310 % / 1.1401 % ||T1||/||T2|| : 7.9152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.985718 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.057103 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.043464 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.052785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0512 % Double Excitation Contribution (+/-): 86.8189 % / 13.1299 % ||T1||/||T2|| : 0.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.005738 | | 5 6 | 1 1 | 111 | | 0.013295 | | 5 6 | 2 1 | 112 | | -0.016685 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.225878 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.243948 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.891742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.004523 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6060 % Double Excitation Contribution (+/-): 12.9236 % / 86.4705 % ||T1||/||T2|| : 0.0781 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 | 46 | | -0.061644 | | 5 6 | 1 1 | 111 | | -0.021794 | | 5 6 | 2 1 | 112 | | 0.037791 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.617990 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.344089 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.337482 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.496006 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.216040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.015569 Printed all double excitations greater than 0.199393 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= 0.735963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329477 8.965533 2 0.738863 20.105489 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= 0.738863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329495 8.966020 2 0.738645 20.099558 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= 0.738645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329494 8.965984 2 0.738662 20.100004 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.381970159352989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4392 % Double Excitation Contribution (+/-): 0.4279 % / 1.1329 % ||T1||/||T2|| : 7.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.985772 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.056846 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.043200 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.052516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0508 % Double Excitation Contribution (+/-): 86.4818 % / 13.4675 % ||T1||/||T2|| : 0.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.005826 | | 5 6 | 1 1 | 111 | | 0.013048 | | 5 6 | 2 1 | 112 | | -0.016765 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.225993 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.247231 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.889769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.004506 Printed all double excitations greater than 0.199949 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328607 8.941853 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328603 8.941743 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 -196.792028716468735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5255 % Double Excitation Contribution (+/-): 0.4024 % / 1.0720 % ||T1||/||T2|| : 8.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.986217 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.054616 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.040931 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.050228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024286 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 1.022245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3421053444 9.3091599659 2 0.7326926328 19.9375807396 3 0.8678694362 23.6159286719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.778526376320514 @@ 3 2 -196.387939087863657 @@ 3 3 -196.252762284512670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7060 % Double Excitation Contribution : 5.2940 % ||T1||/||T2|| : 4.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.969463 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048104 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.107359 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.131372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 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 | 54 | | 0.016411 | | 5 7 | 1 1 | 119 | | 0.014430 | | 5 7 | 2 1 | 120 | | -0.009841 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.584958 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.746295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.004970 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6455 % Double Excitation Contribution : 97.3545 % ||T1||/||T2|| : 0.1648 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 | 54 | | 0.042521 | | 5 7 | 2 1 | 120 | | -0.152979 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.479006 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.655536 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.238962 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.415492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.032530 Printed all double excitations greater than 0.197337 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= 0.867869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341684 9.297708 2 0.747637 20.344245 3 0.880337 23.955196 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= 0.880337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341717 9.298604 2 0.746505 20.313444 3 0.879394 23.929540 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= 0.879394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341714 9.298513 2 0.746591 20.315771 3 0.879466 23.931496 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.241165392971141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8463 % Double Excitation Contribution : 5.1537 % ||T1||/||T2|| : 4.2899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970186 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.047682 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.104857 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.129015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0586 % Double Excitation Contribution : 99.9414 % ||T1||/||T2|| : 0.0242 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 | 54 | | 0.016453 | | 1 3 | 2 1 | 55 | | 0.004914 | | 5 7 | 1 1 | 119 | | 0.013191 | | 5 7 | 2 1 | 120 | | -0.009839 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.578149 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.748523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.004843 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2793 % Double Excitation Contribution : 96.7207 % ||T1||/||T2|| : 0.1841 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 | 54 | | 0.044389 | | 5 7 | 2 1 | 120 | | -0.171637 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.477485 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.659152 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.228172 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.409838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.036218 Printed all double excitations greater than 0.196693 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= 0.746591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341400 9.289970 2 0.758049 20.627573 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= 0.758049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341427 9.290708 2 0.757110 20.602006 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= 0.757110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341424 9.290625 2 0.757186 20.604075 Converged root to diff. -0.000076 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.363445857337240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9495 % Double Excitation Contribution : 5.0505 % ||T1||/||T2|| : 4.3359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970719 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.047354 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.103010 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.127255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0567 % Double Excitation Contribution : 99.9433 % ||T1||/||T2|| : 0.0238 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 | 54 | | 0.016500 | | 1 3 | 2 1 | 55 | | 0.004997 | | 5 7 | 1 1 | 119 | | 0.012324 | | 5 7 | 2 1 | 120 | | -0.009816 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.573002 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.750156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.004761 Printed all double excitations greater than 0.199943 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340661 9.269855 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340659 9.269804 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.779972695751297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2185 % Double Excitation Contribution : 4.7815 % ||T1||/||T2|| : 4.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.972108 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.046438 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.098176 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.122576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.043734 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.985402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3302120177 8.9855260838 2 0.7180472343 19.5390591727 3 0.7571972643 20.6043856805 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.790419703008666 @@ 3 2 -196.402584486416288 @@ 3 3 -196.363434456430497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3644 % Double Excitation Contribution (+/-): 0.4504 % / 1.1852 % ||T1||/||T2|| : 7.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.985388 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.054454 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.058718 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0546 % Double Excitation Contribution (+/-): 88.8369 % / 11.1085 % ||T1||/||T2|| : 0.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.005241 | | 5 7 | 1 1 | 119 | | 0.015006 | | 5 7 | 2 1 | 120 | | -0.016122 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.223713 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.903598 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.224848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.004674 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5542 % Double Excitation Contribution (+/-): 10.9230 % / 88.5228 % ||T1||/||T2|| : 0.0747 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 | 54 | | -0.059549 | | 5 7 | 1 1 | 119 | | -0.022772 | | 5 7 | 2 1 | 120 | | 0.033912 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.347027 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.621264 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.227243 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.316883 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.501480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.014889 Printed all double excitations greater than 0.199445 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= 0.757197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329532 8.967029 2 0.737255 20.061742 3 0.775336 21.097967 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= 0.775336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329584 8.968430 2 0.735860 20.023780 3 0.774012 21.061942 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= 0.774012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329575 8.968201 2 0.735963 20.026568 3 0.774109 21.064576 Converged root to diff. -0.000097 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.346522782095491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.4310 % / 1.1401 % ||T1||/||T2|| : 7.9152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.985718 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.052785 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.057103 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.043464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0512 % Double Excitation Contribution (+/-): 86.8189 % / 13.1299 % ||T1||/||T2|| : 0.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.005738 | | 5 7 | 1 1 | 119 | | 0.013295 | | 5 7 | 2 1 | 120 | | -0.016685 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.243943 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.891742 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.225878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.004523 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6060 % Double Excitation Contribution (+/-): 12.9236 % / 86.4705 % ||T1||/||T2|| : 0.0781 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 | 54 | | -0.061644 | | 5 7 | 1 1 | 119 | | -0.021794 | | 5 7 | 2 1 | 120 | | 0.037791 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.337618 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.617854 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.215905 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.344089 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.496141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.015569 Printed all double excitations greater than 0.199393 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= 0.735963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329477 8.965533 2 0.738863 20.105489 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= 0.738863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329495 8.966020 2 0.738645 20.099558 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= 0.738645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329494 8.965984 2 0.738662 20.100004 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.381970159341222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4392 % Double Excitation Contribution (+/-): 0.4279 % / 1.1329 % ||T1||/||T2|| : 7.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.985772 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.052516 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.056846 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.043200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0508 % Double Excitation Contribution (+/-): 86.4818 % / 13.4675 % ||T1||/||T2|| : 0.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.005826 | | 5 7 | 1 1 | 119 | | 0.013048 | | 5 7 | 2 1 | 120 | | -0.016765 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.247231 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.889769 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.225993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.004506 Printed all double excitations greater than 0.199949 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328607 8.941853 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328603 8.941743 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 -196.792028716468934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5255 % Double Excitation Contribution (+/-): 0.4024 % / 1.0720 % ||T1||/||T2|| : 8.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.986217 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.050228 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.054616 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.040931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024286 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 0.992972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6288373474 17.1115346661 2 0.6295241254 17.1302228459 3 0.7347619249 19.9938890403 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.491794373273109 @@ 4 2 -196.491107595280084 @@ 4 3 -196.385869795824306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9087 % Double Excitation Contribution : 4.0913 % ||T1||/||T2|| : 4.8417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.690408 | | 7 6 | 1 1 | 71 | | -0.690408 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.067440 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.067440 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.067440 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.067440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3237 % Double Excitation Contribution : 4.6763 % ||T1||/||T2|| : 4.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.688672 | | 7 6 | 1 1 | 71 | | 0.688672 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.077622 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.067430 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.067430 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.077622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1017 % Double Excitation Contribution : 99.8983 % ||T1||/||T2|| : 0.0319 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 | 40 | | 0.007509 | | 3 2 | 1 1 | 25 | | 0.007509 | | 6 7 | 1 1 | 86 | | -0.021213 | | 7 6 | 1 1 | 71 | | -0.021213 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.809434 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.346066 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.346066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.006379 Printed all double excitations greater than 0.199898 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= 0.734762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628576 17.104433 2 0.629389 17.126550 3 0.754522 20.531595 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= 0.754522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628597 17.105007 2 0.629401 17.126874 3 0.753149 20.494238 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= 0.753149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628596 17.104961 2 0.629400 17.126844 3 0.753245 20.496851 Converged root to diff. -0.000096 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.367386270364335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0351 % Double Excitation Contribution : 3.9649 % ||T1||/||T2|| : 4.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.690869 | | 7 6 | 1 1 | 71 | | -0.690869 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066397 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066397 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066397 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4818 % Double Excitation Contribution : 4.5182 % ||T1||/||T2|| : 4.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.689248 | | 7 6 | 1 1 | 71 | | 0.689248 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.076584 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.066626 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066626 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.076584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0745 % Double Excitation Contribution : 99.9255 % ||T1||/||T2|| : 0.0273 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 | 40 | | 0.007847 | | 3 2 | 1 1 | 25 | | 0.007847 | | 6 7 | 1 1 | 86 | | -0.017579 | | 7 6 | 1 1 | 71 | | -0.017579 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.807750 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.346444 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.346444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.005460 Printed all double excitations greater than 0.199925 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= 0.629400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628482 17.101870 2 0.629337 17.125121 Converged root to diff. 0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.491295073505512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0887 % Double Excitation Contribution : 3.9113 % ||T1||/||T2|| : 4.9565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691063 | | 7 6 | 1 1 | 71 | | -0.691063 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.065892 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.065892 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.065892 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5470 % Double Excitation Contribution : 4.4530 % ||T1||/||T2|| : 4.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.689485 | | 7 6 | 1 1 | 71 | | 0.689485 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.076091 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.066216 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066216 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.076091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042204 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628481 17.101841 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.492150615999719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0887 % Double Excitation Contribution : 3.9113 % ||T1||/||T2|| : 4.9565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691063 | | 7 6 | 1 1 | 71 | | -0.691063 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.065892 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.065892 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.065892 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039554 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 0.952841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6134801021 16.6936427636 2 0.6278336681 17.0842231624 3 0.6884408611 18.7334287784 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.507151618582668 @@ 4 2 -196.492798052596783 @@ 4 3 -196.432190859544818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8632 % Double Excitation Contribution (+/-): 0.2180 % / 0.9188 % ||T1||/||T2|| : 9.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.700208 | | 7 6 | 1 1 | 71 | | 0.700208 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032963 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.027008 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.027008 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution (+/-): 0.2252 % / 1.1387 % ||T1||/||T2|| : 8.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.700209 | | 7 6 | 1 1 | 71 | | 0.700209 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.023515 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.038326 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026576 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026576 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.038326 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.026356 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.026356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7197 % Double Excitation Contribution (+/-): 0.0803 % / 99.2000 % ||T1||/||T2|| : 0.0851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.059815 | | 7 6 | 1 1 | 71 | | -0.059815 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.813152 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.342181 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.342181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.016967 Printed all double excitations greater than 0.199279 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= 0.688441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613174 16.685326 2 0.627706 17.080761 3 0.709290 19.300775 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= 0.709290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613194 16.685871 2 0.627715 17.080991 3 0.707801 19.260236 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= 0.707801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613191 16.685764 2 0.627711 17.080895 3 0.707908 19.263154 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= 0.707908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613191 16.685771 2 0.627712 17.080902 3 0.707900 19.262945 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.412731513865367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9000 % Double Excitation Contribution (+/-): 0.2153 % / 0.8847 % ||T1||/||T2|| : 9.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.700343 | | 7 6 | 1 1 | 71 | | 0.700343 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032372 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026533 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026533 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7005 % Double Excitation Contribution (+/-): 0.2222 % / 1.0773 % ||T1||/||T2|| : 8.7152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.700442 | | 7 6 | 1 1 | 71 | | 0.700442 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.037715 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026291 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026291 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.037715 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.023412 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.023412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3880 % Double Excitation Contribution (+/-): 0.0867 % / 99.5253 % ||T1||/||T2|| : 0.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.043822 | | 7 6 | 1 1 | 71 | | -0.043822 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.812562 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.343343 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.343343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.012458 Printed all double excitations greater than 0.199612 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= 0.627712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613114 16.683694 2 0.627676 17.079933 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.492955714849501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9093 % Double Excitation Contribution (+/-): 0.2144 % / 0.8763 % ||T1||/||T2|| : 9.5229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.700378 | | 7 6 | 1 1 | 71 | | 0.700378 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032198 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026387 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026387 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7152 % Double Excitation Contribution (+/-): 0.2212 % / 1.0636 % ||T1||/||T2|| : 8.7655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.700496 | | 7 6 | 1 1 | 71 | | 0.700496 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.037541 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026183 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026183 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.037541 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.022799 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.022799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022670 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613099 16.683277 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.507532543552003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9105 % Double Excitation Contribution (+/-): 0.2142 % / 0.8753 % ||T1||/||T2|| : 9.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.700383 | | 7 6 | 1 1 | 71 | | 0.700383 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032174 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.026365 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026365 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.032174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020876 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.099404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3548687773 9.6564706431 2 0.3756555623 10.2221078358 3 0.7829735867 21.3057950952 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.765762943394122 @@ 5 2 -196.744976158409514 @@ 5 3 -196.337658133942568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689515 | | 3 7 | 1 1 | 184 | | -0.689509 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.057013 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.091544 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.057012 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.091543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0488 % Double Excitation Contribution : 4.9512 % ||T1||/||T2|| : 4.3815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688228 | | 3 7 | 1 1 | 184 | | 0.688239 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.072344 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.091991 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.072343 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.091994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0176 % Double Excitation Contribution : 99.9824 % ||T1||/||T2|| : 0.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.008285 | | 2 6 | 3 1 | 171 | | -0.003876 | | 3 7 | 1 1 | 184 | | -0.008288 | | 3 7 | 3 1 | 186 | | 0.003875 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.616944 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | -0.301382 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.616945 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.301380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.002654 Printed all double excitations greater than 0.199982 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354035 9.633788 2 0.374727 10.196845 3 0.813851 22.146019 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354106 9.635720 2 0.374805 10.198960 3 0.811203 22.073964 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354099 9.635518 2 0.374796 10.198724 3 0.811433 22.080217 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354099 9.635535 2 0.374797 10.198745 3 0.811413 22.079675 Converged root to diff. 0.000020 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.309218559616681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7129 % Double Excitation Contribution : 4.2871 % ||T1||/||T2|| : 4.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690153 | | 3 7 | 1 1 | 184 | | -0.690153 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054553 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.089008 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054553 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.089008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2748 % Double Excitation Contribution : 4.7252 % ||T1||/||T2|| : 4.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689047 | | 3 7 | 1 1 | 184 | | 0.689047 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.069213 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.089104 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.069213 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.089104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0135 % Double Excitation Contribution : 99.9865 % ||T1||/||T2|| : 0.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.006910 | | 2 6 | 3 1 | 171 | | -0.003843 | | 3 7 | 1 1 | 184 | | -0.006910 | | 3 7 | 3 1 | 186 | | 0.003843 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.614809 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | -0.302712 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.614812 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.302714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.002320 Printed all double excitations greater than 0.199987 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353285 9.613361 2 0.373914 10.174715 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353283 9.613312 2 0.373912 10.174659 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.746719868006153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9046 % Double Excitation Contribution : 4.0954 % ||T1||/||T2|| : 4.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690845 | | 3 7 | 1 1 | 184 | | -0.690845 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.051942 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.086184 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.051942 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.086184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5138 % Double Excitation Contribution : 4.4862 % ||T1||/||T2|| : 4.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689908 | | 3 7 | 1 1 | 184 | | 0.689908 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.065905 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.085960 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.065905 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.085960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042361 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353251 9.612449 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.767380720199782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9121 % Double Excitation Contribution : 4.0879 % ||T1||/||T2|| : 4.8438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690873 | | 3 7 | 1 1 | 184 | | -0.690873 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.051842 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.086074 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.051842 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.086074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040437 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.070576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3282613152 8.9324447697 2 0.3468345218 9.4378474299 3 0.7539477178 20.5159610230 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.792370405468915 @@ 5 2 -196.773797198893362 @@ 5 3 -196.366684002898353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7787 % Double Excitation Contribution (+/-): 0.3821 % / 0.8392 % ||T1||/||T2|| : 8.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698531 | | 3 7 | 1 1 | 184 | | 0.698533 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.030706 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.028427 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034947 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.028428 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034947 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.030706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.3148 % / 1.0096 % ||T1||/||T2|| : 8.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.700112 | | 3 7 | 1 1 | 184 | | 0.700114 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.024720 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.036829 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035282 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.036829 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035280 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.024721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0119 % Double Excitation Contribution (+/-): 0.0335 % / 99.9546 % ||T1||/||T2|| : 0.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.007465 | | 3 7 | 1 1 | 184 | | 0.007463 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.686651 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.686650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.002185 Printed all double excitations greater than 0.199988 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.753948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327240 8.904657 2 0.345897 9.412327 3 0.784156 21.337967 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.784156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327328 8.907042 2 0.345977 9.414504 3 0.781623 21.269046 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.781623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327315 8.906699 2 0.345964 9.414162 3 0.781838 21.274888 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.781838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327316 8.906728 2 0.345965 9.414191 3 0.781820 21.274394 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.338812114256285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8306 % Double Excitation Contribution (+/-): 0.3637 % / 0.8057 % ||T1||/||T2|| : 9.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698715 | | 3 7 | 1 1 | 184 | | 0.698715 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.029415 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027297 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.033841 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027297 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.033841 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.029415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7316 % Double Excitation Contribution (+/-): 0.3008 % / 0.9676 % ||T1||/||T2|| : 8.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.700313 | | 3 7 | 1 1 | 184 | | 0.700313 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023560 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.035492 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.034134 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.035492 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034134 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0089 % Double Excitation Contribution (+/-): 0.0368 % / 99.9543 % ||T1||/||T2|| : 0.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.006371 | | 3 7 | 1 1 | 184 | | 0.006371 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.685021 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.685021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.001889 Printed all double excitations greater than 0.199991 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326310 8.879346 2 0.345046 9.389174 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326307 8.879256 2 0.345043 9.389084 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.775589217691220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8859 % Double Excitation Contribution (+/-): 0.3443 % / 0.7698 % ||T1||/||T2|| : 9.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698912 | | 3 7 | 1 1 | 184 | | 0.698912 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.028039 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026091 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.032634 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026091 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032634 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.028039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7914 % Double Excitation Contribution (+/-): 0.2862 % / 0.9224 % ||T1||/||T2|| : 9.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.700529 | | 3 7 | 1 1 | 184 | | 0.700529 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.022339 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.034045 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032884 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.034045 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032884 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021987 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326279 8.878507 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.794352572105879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8878 % Double Excitation Contribution (+/-): 0.3437 % / 0.7685 % ||T1||/||T2|| : 9.4293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698919 | | 3 7 | 1 1 | 184 | | 0.698919 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.027999 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026054 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.032596 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026054 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032596 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.027999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021092 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.026294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3416081415 9.2956303882 2 0.4823470888 13.1253319572 3 0.7742659594 21.0688485020 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.779023579166875 @@ 6 2 -196.638284631839838 @@ 6 3 -196.346365761284972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7049 % Double Excitation Contribution : 4.2951 % ||T1||/||T2|| : 4.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.956099 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045175 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.083889 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.107109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0051 % Double Excitation Contribution : 4.9949 % ||T1||/||T2|| : 4.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.952029 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.045668 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.115778 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2918 % Double Excitation Contribution : 99.7082 % ||T1||/||T2|| : 0.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.047567 | | 1 6 | 3 1 | 114 | | -0.014159 | | 1 6 | 4 1 | 115 | | 0.013788 | | 4 7 | 1 1 | 139 | | 0.014159 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.361823 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.345836 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.827158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.010803 Printed all double excitations greater than 0.199708 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341071 9.281011 2 0.481914 13.113545 3 0.802189 21.828677 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341125 9.282475 2 0.481958 13.114757 3 0.799421 21.753350 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.799421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341118 9.282286 2 0.481952 13.114573 3 0.799696 21.760845 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.799696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341118 9.282305 2 0.481952 13.114593 3 0.799670 21.760136 Converged root to diff. 0.000026 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.320961413085058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8308 % Double Excitation Contribution : 4.1692 % ||T1||/||T2|| : 4.7943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.956613 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.044615 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.081420 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.104753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1980 % Double Excitation Contribution : 4.8020 % ||T1||/||T2|| : 4.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.952851 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.113187 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.091493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1967 % Double Excitation Contribution : 99.8033 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.036760 | | 1 6 | 3 1 | 114 | | -0.014057 | | 1 6 | 4 1 | 115 | | 0.012796 | | 4 7 | 1 1 | 139 | | 0.014057 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.405199 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.288865 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.824236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008869 Printed all double excitations greater than 0.199803 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340601 9.268238 2 0.481503 13.102369 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340601 9.268214 2 0.481502 13.102342 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.639129491411126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9681 % Double Excitation Contribution : 4.0319 % ||T1||/||T2|| : 4.8788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957180 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043949 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.078727 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.102118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3995 % Double Excitation Contribution : 4.6005 % ||T1||/||T2|| : 4.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.953712 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.110275 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.088569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042898 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340417 9.263211 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340416 9.263202 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.780215304483363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0176 % Double Excitation Contribution : 3.9824 % ||T1||/||T2|| : 4.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957416 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043699 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.077755 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.101156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039912 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.007367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3252350623 8.8500962386 2 0.4797151972 13.0537145430 3 0.7646074710 20.8060276619 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.795396658394282 @@ 6 2 -196.640916523464654 @@ 6 3 -196.356024249734219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7233 % Double Excitation Contribution (+/-): 0.3352 % / 0.9416 % ||T1||/||T2|| : 8.7934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.973920 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034687 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.042848 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.049070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.4388 % / 1.1691 % ||T1||/||T2|| : 7.8227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.972521 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.054367 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.040055 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.048120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3746 % Double Excitation Contribution (+/-): 6.4934 % / 93.1320 % ||T1||/||T2|| : 0.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.036462 | | 1 6 | 2 1 | 113 | | -0.023944 | | 1 6 | 3 1 | 114 | | -0.029651 | | 4 7 | 1 1 | 139 | | 0.029651 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.592244 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.249690 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.707245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.012240 Printed all double excitations greater than 0.199625 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324638 8.833850 2 0.479232 13.040556 3 0.788932 21.467940 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324688 8.835201 2 0.479278 13.041812 3 0.786739 21.408255 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.786739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324678 8.834939 2 0.479267 13.041508 3 0.786939 21.413692 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.786939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324679 8.834963 2 0.479268 13.041536 3 0.786921 21.413198 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.333711144565825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.3249 % / 0.9139 % ||T1||/||T2|| : 8.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974066 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033517 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.041720 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.047901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution (+/-): 0.4161 % / 1.1230 % ||T1||/||T2|| : 7.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.972790 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.053125 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.038824 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.046847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4004 % Double Excitation Contribution (+/-): 0.7782 % / 98.8214 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.037707 | | 1 6 | 2 1 | 113 | | -0.036773 | | 1 6 | 3 1 | 114 | | -0.024124 | | 4 7 | 1 1 | 139 | | 0.024126 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.539189 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.764544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.012655 Printed all double excitations greater than 0.199599 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324100 8.819205 2 0.478765 13.027869 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324098 8.819157 2 0.478763 13.027812 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.641868424883285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8022 % Double Excitation Contribution (+/-): 0.3139 % / 0.8839 % ||T1||/||T2|| : 9.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974230 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.032281 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.040476 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.046631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5317 % Double Excitation Contribution (+/-): 0.3936 % / 1.0747 % ||T1||/||T2|| : 8.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.973069 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.051734 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.037460 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.045433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024235 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323862 8.812744 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323862 8.812724 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.796770076595436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8191 % Double Excitation Contribution (+/-): 0.3094 % / 0.8716 % ||T1||/||T2|| : 9.1476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974311 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.031769 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.039966 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.046100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021734 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.026294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3416081415 9.2956303882 2 0.4823470888 13.1253319572 3 0.7742659594 21.0688485020 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.779023579166704 @@ 7 2 -196.638284631839923 @@ 7 3 -196.346365761284318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7049 % Double Excitation Contribution : 4.2951 % ||T1||/||T2|| : 4.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.956099 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.083889 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045175 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.107109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0051 % Double Excitation Contribution : 4.9949 % ||T1||/||T2|| : 4.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.952029 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.045668 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094111 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.115778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2918 % Double Excitation Contribution : 99.7082 % ||T1||/||T2|| : 0.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.047567 | | 1 7 | 3 1 | 122 | | 0.014159 | | 1 7 | 4 1 | 123 | | 0.013788 | | 4 6 | 1 1 | 112 | | 0.014159 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.345836 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.361823 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.827158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.010803 Printed all double excitations greater than 0.199708 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341071 9.281011 2 0.481914 13.113545 3 0.802189 21.828677 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341125 9.282475 2 0.481958 13.114757 3 0.799421 21.753350 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.799421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341118 9.282286 2 0.481952 13.114573 3 0.799696 21.760845 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.799696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341118 9.282305 2 0.481952 13.114593 3 0.799670 21.760136 Converged root to diff. 0.000026 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.320961413084859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8308 % Double Excitation Contribution : 4.1692 % ||T1||/||T2|| : 4.7943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.956613 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.081420 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.044615 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.104753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1980 % Double Excitation Contribution : 4.8020 % ||T1||/||T2|| : 4.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.952851 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.091493 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.113187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1967 % Double Excitation Contribution : 99.8033 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.036760 | | 1 7 | 3 1 | 122 | | 0.014057 | | 1 7 | 4 1 | 123 | | 0.012796 | | 4 6 | 1 1 | 112 | | 0.014057 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.288865 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.405199 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.824236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008869 Printed all double excitations greater than 0.199803 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340601 9.268238 2 0.481503 13.102369 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340601 9.268214 2 0.481502 13.102342 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.639129491411069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9681 % Double Excitation Contribution : 4.0319 % ||T1||/||T2|| : 4.8788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957180 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.078727 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043949 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.102118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3995 % Double Excitation Contribution : 4.6005 % ||T1||/||T2|| : 4.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.953712 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.088569 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.110275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042898 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340417 9.263211 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340416 9.263202 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.780215304483335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0176 % Double Excitation Contribution : 3.9824 % ||T1||/||T2|| : 4.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957416 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.077755 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043699 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.101156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039912 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.007367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3252350623 8.8500962386 2 0.4797151972 13.0537145429 3 0.7646074711 20.8060276656 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.795396658397323 @@ 7 2 -196.640916523468036 @@ 7 3 -196.356024249598931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7233 % Double Excitation Contribution (+/-): 0.3352 % / 0.9416 % ||T1||/||T2|| : 8.7934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.973920 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034687 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.042848 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.049070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.4388 % / 1.1691 % ||T1||/||T2|| : 7.8227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.972521 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.040055 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.048120 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.054367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3746 % Double Excitation Contribution (+/-): 6.4934 % / 93.1320 % ||T1||/||T2|| : 0.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | -0.036462 | | 1 7 | 2 1 | 121 | | 0.023944 | | 1 7 | 3 1 | 122 | | -0.029651 | | 4 6 | 1 1 | 112 | | -0.029651 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.249690 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.592238 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.707252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.012240 Printed all double excitations greater than 0.199625 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324638 8.833850 2 0.479232 13.040556 3 0.788932 21.467940 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324688 8.835201 2 0.479278 13.041812 3 0.786739 21.408255 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.786739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324678 8.834939 2 0.479267 13.041508 3 0.786939 21.413692 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.786939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324679 8.834963 2 0.479268 13.041536 3 0.786921 21.413198 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.333711144811645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.3249 % / 0.9139 % ||T1||/||T2|| : 8.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974066 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033517 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.041720 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.047901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution (+/-): 0.4161 % / 1.1230 % ||T1||/||T2|| : 7.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.972790 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.038824 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.046847 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.053125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4004 % Double Excitation Contribution (+/-): 0.7782 % / 98.8215 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | -0.037707 | | 1 7 | 2 1 | 121 | | 0.036773 | | 1 7 | 3 1 | 122 | | -0.024125 | | 4 6 | 1 1 | 112 | | -0.024125 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.539171 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.764563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.012655 Printed all double excitations greater than 0.199599 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324100 8.819205 2 0.478765 13.027869 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324098 8.819157 2 0.478763 13.027812 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.641868424873081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8022 % Double Excitation Contribution (+/-): 0.3139 % / 0.8839 % ||T1||/||T2|| : 9.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974230 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.032281 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.040476 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.046631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5317 % Double Excitation Contribution (+/-): 0.3936 % / 1.0747 % ||T1||/||T2|| : 8.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.973069 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.037460 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.045433 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.051734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024235 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323862 8.812744 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323862 8.812724 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.796770076594100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8191 % Double Excitation Contribution (+/-): 0.3094 % / 0.8716 % ||T1||/||T2|| : 9.1476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974311 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.031769 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.039966 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.046100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021734 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.080855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3548117186 9.6549179967 2 0.3604433003 9.8081611301 3 0.7263799315 19.7658033989 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.765820002100554 @@ 8 2 -196.760188420399260 @@ 8 3 -196.394251789171420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5489 % Double Excitation Contribution : 4.4511 % ||T1||/||T2|| : 4.6332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689560 | | 3 6 | 1 1 | 71 | | 0.689560 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.078930 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.069250 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.069250 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.078930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7277 % Double Excitation Contribution : 4.2723 % ||T1||/||T2|| : 4.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690122 | | 3 6 | 1 1 | 71 | | -0.690122 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.079413 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.066542 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.066542 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.079413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0563 % Double Excitation Contribution : 99.9437 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.016518 | | 3 6 | 1 1 | 71 | | -0.016518 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.690038 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.690038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.004746 Printed all double excitations greater than 0.199944 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353913 9.630475 2 0.359512 9.782818 3 0.766349 20.853418 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354000 9.632839 2 0.359602 9.785273 3 0.762465 20.747715 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353991 9.632572 2 0.359591 9.784973 3 0.762847 20.758135 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353992 9.632600 2 0.359592 9.785002 3 0.762810 20.757111 Converged root to diff. 0.000038 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.357821914901450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7393 % Double Excitation Contribution : 4.2607 % ||T1||/||T2|| : 4.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690248 | | 3 6 | 1 1 | 71 | | 0.690248 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.076248 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.066574 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.066574 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.076248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195693 Printed all double excitations greater than 0.041283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9124 % Double Excitation Contribution : 4.0876 % ||T1||/||T2|| : 4.8440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690789 | | 3 6 | 1 1 | 71 | | -0.690789 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.076724 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.063854 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.063854 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.076724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution : 99.9598 % ||T1||/||T2|| : 0.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.013892 | | 3 6 | 1 1 | 71 | | -0.013892 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.688038 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.688038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.004012 Printed all double excitations greater than 0.199960 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353262 9.612735 2 0.358835 9.764385 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353260 9.612693 2 0.358833 9.764341 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.761798773471071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9100 % Double Excitation Contribution : 4.0900 % ||T1||/||T2|| : 4.8425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690865 | | 3 6 | 1 1 | 71 | | 0.690865 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.073812 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.064161 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.064161 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.073812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0809 % Double Excitation Contribution : 3.9191 % ||T1||/||T2|| : 4.9514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691398 | | 3 6 | 1 1 | 71 | | -0.691398 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.074234 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.061401 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.061401 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.074234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039593 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353249 9.612386 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.767383016239876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9100 % Double Excitation Contribution : 4.0900 % ||T1||/||T2|| : 4.8425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690865 | | 3 6 | 1 1 | 71 | | 0.690865 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.073812 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.064161 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.064161 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.073812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040447 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.030639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3466985495 9.4341474366 2 0.3620848323 9.8528294875 3 0.7190679078 19.5668331115 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.773933171146183 @@ 8 2 -196.758546888417470 @@ 8 3 -196.401563812914674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6845 % Double Excitation Contribution (+/-): 0.3125 % / 1.0029 % ||T1||/||T2|| : 8.6613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700145 | | 3 6 | 1 1 | 71 | | 0.700145 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.024536 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037658 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024536 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.034063 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.034063 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5879 % Double Excitation Contribution (+/-): 0.3380 % / 1.0741 % ||T1||/||T2|| : 8.3556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.700420 | | 3 6 | 1 1 | 71 | | 0.700420 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.024677 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037701 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024677 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.035392 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.035392 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.037701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0758 % Double Excitation Contribution (+/-): 98.1880 % / 1.7361 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.019264 | | 3 6 | 1 1 | 71 | | 0.019264 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.966401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.005507 Printed all double excitations greater than 0.199924 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345811 9.409997 2 0.361293 9.831279 3 0.751443 20.447812 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345894 9.412249 2 0.361365 9.833233 3 0.748482 20.367239 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345879 9.411859 2 0.361350 9.832846 3 0.748756 20.374699 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345881 9.411895 2 0.361352 9.832882 3 0.748731 20.374009 Converged root to diff. 0.000025 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.371900634068481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7369 % Double Excitation Contribution (+/-): 0.2995 % / 0.9636 % ||T1||/||T2|| : 8.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700332 | | 3 6 | 1 1 | 71 | | 0.700332 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.023449 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.036506 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.023449 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.032880 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.032880 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.036506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6460 % Double Excitation Contribution (+/-): 0.3233 % / 1.0307 % ||T1||/||T2|| : 8.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.700627 | | 3 6 | 1 1 | 71 | | 0.700627 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.023580 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.036516 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.023580 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.034208 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.034208 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.036516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0577 % Double Excitation Contribution (+/-): 98.0310 % / 1.9113 % ||T1||/||T2|| : 0.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.016778 | | 3 6 | 1 1 | 71 | | 0.016778 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.963439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.004806 Printed all double excitations greater than 0.199942 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345073 9.389915 2 0.360632 9.813307 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345070 9.389843 2 0.360630 9.813235 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.760001943577095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7896 % Double Excitation Contribution (+/-): 0.2866 % / 0.9237 % ||T1||/||T2|| : 9.0344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700522 | | 3 6 | 1 1 | 71 | | 0.700522 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022374 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035326 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022374 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031681 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.031681 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.035326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7041 % Double Excitation Contribution (+/-): 0.3089 % / 0.9870 % ||T1||/||T2|| : 8.7274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.700835 | | 3 6 | 1 1 | 71 | | 0.700835 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035302 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.032990 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.032990 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.035302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022767 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345050 9.389284 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.775581870968949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7914 % Double Excitation Contribution (+/-): 0.2862 % / 0.9225 % ||T1||/||T2|| : 9.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700529 | | 3 6 | 1 1 | 71 | | 0.700529 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022342 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035292 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022342 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031646 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.031646 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.035292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021988 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -196.4934467705 Total MP2 energy: -197.1072056445 Total CC2 energy: -197.1092522404 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6278336 | 17.08422 | 137793.550 | 97.70 | | ^1Ag | 2 | 0.7236260 | 19.69086 | 158817.537 | 96.42 | | ^1Ag | 3 | 1.1731566 | 31.92321 | 257478.101 | 95.54 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5893216 | 16.03626 | 129341.142 | 99.26 | | ^3Ag | 2 | 0.6102345 | 16.60532 | 133930.986 | 99.15 | | ^3Ag | 3 | 1.0976854 | 29.86954 | 240914.089 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3294326 | 8.96432 | 72302.107 | 96.11 | | ^1B3u | 2 | 0.9641820 | 26.23673 | 211613.480 | 96.25 | | ^1B3u | 3 | 1.1570562 | 31.48510 | 253944.484 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3175824 | 8.64186 | 69701.272 | 98.73 | | ^3B3u | 2 | 0.9427988 | 25.65486 | 206920.411 | 98.85 | | ^3B3u | 3 | 1.1466286 | 31.20135 | 251655.889 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3294327 | 8.96432 | 72302.115 | 96.11 | | ^1B2u | 2 | 0.9641817 | 26.23672 | 211613.414 | 96.25 | | ^1B2u | 3 | 1.1570560 | 31.48510 | 253944.444 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3175821 | 8.64185 | 69701.223 | 98.73 | | ^3B2u | 2 | 0.9427988 | 25.65486 | 206920.408 | 98.85 | | ^3B2u | 3 | 1.1466280 | 31.20134 | 251655.761 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6259254 | 17.03230 | 137374.742 | 97.23 | | ^1B1g | 2 | 0.6278334 | 17.08422 | 137793.508 | 96.91 | | ^1B1g | 3 | 1.3433674 | 36.55489 | 294835.056 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6102345 | 16.60532 | 133930.986 | 99.15 | | ^3B1g | 2 | 0.6256829 | 17.02570 | 137321.519 | 99.04 | | ^3B1g | 3 | 1.3433658 | 36.55484 | 294834.719 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3474524 | 9.45466 | 76256.994 | 96.86 | | ^1B1u | 2 | 0.3671280 | 9.99006 | 80575.286 | 96.52 | | ^1B1u | 3 | 1.1215259 | 30.51827 | 246146.485 | 94.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3203396 | 8.71688 | 70306.417 | 99.07 | | ^3B1u | 2 | 0.3386934 | 9.21632 | 74334.601 | 98.99 | | ^3B1u | 3 | 1.0899947 | 29.66026 | 239226.178 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3356017 | 9.13219 | 73656.064 | 96.93 | | ^1B2g | 2 | 0.4742283 | 12.90441 | 104081.089 | 96.49 | | ^1B2g | 3 | 1.0304087 | 28.03885 | 226148.557 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3188869 | 8.67735 | 69987.579 | 99.03 | | ^3B2g | 2 | 0.4713023 | 12.82479 | 103438.893 | 98.82 | | ^3B2g | 3 | 1.0106039 | 27.49993 | 221801.908 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3356016 | 9.13219 | 73656.045 | 96.93 | | ^1B3g | 2 | 0.4742284 | 12.90441 | 104081.102 | 96.49 | | ^1B3g | 3 | 1.0304087 | 28.03885 | 226148.560 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3188870 | 8.67736 | 69987.611 | 99.03 | | ^3B3g | 2 | 0.4713025 | 12.82479 | 103438.934 | 98.82 | | ^3B3g | 3 | 1.0106054 | 27.49997 | 221802.255 | 99.37 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3474524 | 9.45466 | 76256.981 | 96.86 | | ^1Au | 2 | 0.3526791 | 9.59689 | 77404.119 | 96.97 | | ^1Au | 3 | 1.4127455 | 38.44276 | 310061.797 | 0.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3386934 | 9.21632 | 74334.602 | 98.99 | | ^3Au | 2 | 0.3541412 | 9.63667 | 77725.008 | 98.92 | | ^3Au | 3 | 1.4127532 | 38.44297 | 310063.487 | 0.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.4814186250 2 ^1Ag -196.3856262901 3 ^1Ag -195.9360956797 1 ^3Ag -196.5199306281 2 ^3Ag -196.4990177612 3 ^3Ag -196.0115668729 1 ^1B3u -196.7798195984 2 ^1B3u -196.1450702721 3 ^1B3u -195.9521960270 1 ^3B3u -196.7916698759 2 ^3B3u -196.1664534682 3 ^3B3u -195.9626236298 1 ^1B2u -196.7798195601 2 ^1B2u -196.1450705745 3 ^1B2u -195.9521962062 1 ^3B2u -196.7916700995 2 ^3B2u -196.1664534806 3 ^3B2u -195.9626242148 1 ^1B1g -196.4833268557 2 ^1B1g -196.4814188179 3 ^1B1g -195.7658848701 1 ^3B1g -196.4990177612 2 ^3B1g -196.4835693557 3 ^3B1g -195.7658864061 1 ^1B1u -196.7617998066 2 ^1B1u -196.7421242228 3 ^1B1u -195.9877263251 1 ^3B1u -196.7889126317 2 ^3B1u -196.7705588740 3 ^3B1u -196.0192575636 1 ^1B2g -196.7736505145 2 ^1B2g -196.6350239029 3 ^1B2g -196.0788435884 1 ^3B2g -196.7903653638 2 ^3B2g -196.6379499624 3 ^3B2g -196.0986483792 1 ^1B3g -196.7736506012 2 ^1B3g -196.6350238438 3 ^1B3g -196.0788435750 1 ^3B3g -196.7903652167 2 ^3B3g -196.6379497733 3 ^3B3g -196.0986467988 1 ^1Au -196.7617998653 2 ^1Au -196.7565731233 3 ^1Au -195.6965067292 1 ^3Au -196.7705588708 2 ^3Au -196.7551110436 3 ^3Au -195.6964990303 Total SCF energy: -196.4934467705 Total RSTAR energy: -197.1092522404 Total CCSD energy: -197.1081444687 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6292211 | 17.12198 | 138098.072 | 97.59 | | ^1Ag | 2 | 0.7393045 | 20.11750 | 162258.576 | 96.98 | | ^1Ag | 3 | 1.0109037 | 27.50809 | 221867.705 | 0.65 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5899026 | 16.05207 | 129468.651 | 99.32 | | ^3Ag | 2 | 0.6115795 | 16.64193 | 134226.187 | 99.19 | | ^3Ag | 3 | 1.0725272 | 29.18495 | 235392.517 | 2.62 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3402703 | 9.25923 | 74680.700 | 96.59 | | ^1B3u | 2 | 0.9700610 | 26.39670 | 212903.770 | 95.30 | | ^1B3u | 3 | 1.0222454 | 27.81671 | 224356.922 | 0.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3272111 | 8.90387 | 71814.529 | 98.97 | | ^3B3u | 2 | 0.9486825 | 25.81496 | 208211.737 | 98.79 | | ^3B3u | 3 | 0.9854018 | 26.81415 | 216270.704 | 0.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3402703 | 9.25923 | 74680.700 | 96.59 | | ^1B2u | 2 | 0.9700610 | 26.39670 | 212903.770 | 95.30 | | ^1B2u | 3 | 1.0222454 | 27.81671 | 224356.922 | 0.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3272111 | 8.90387 | 71814.528 | 98.97 | | ^3B2u | 2 | 0.9486825 | 25.81496 | 208211.737 | 98.79 | | ^3B2u | 3 | 0.9854018 | 26.81415 | 216270.704 | 0.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6276342 | 17.07880 | 137749.786 | 97.13 | | ^1B1g | 2 | 0.6292205 | 17.12196 | 138097.929 | 96.73 | | ^1B1g | 3 | 0.9929724 | 27.02015 | 217932.240 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6115795 | 16.64193 | 134226.187 | 99.19 | | ^3B1g | 2 | 0.6270843 | 17.06383 | 137629.103 | 99.07 | | ^3B1g | 3 | 0.9528409 | 25.92812 | 209124.407 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3522007 | 9.58387 | 77299.125 | 96.93 | | ^1B1u | 2 | 0.3735431 | 10.16462 | 81983.230 | 96.70 | | ^1B1u | 3 | 1.0994042 | 29.91631 | 241291.324 | 10.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3237595 | 8.80994 | 71056.986 | 99.17 | | ^3B1u | 2 | 0.3431519 | 9.33764 | 75313.144 | 99.10 | | ^3B1u | 3 | 1.0705757 | 29.13185 | 234964.208 | 8.22 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3401299 | 9.25541 | 74649.888 | 96.98 | | ^1B2g | 2 | 0.4812984 | 13.09680 | 105632.788 | 96.73 | | ^1B2g | 3 | 1.0262940 | 27.92688 | 225245.494 | 96.84 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3226748 | 8.78043 | 70818.922 | 99.11 | | ^3B2g | 2 | 0.4778199 | 13.00214 | 104869.344 | 98.98 | | ^3B2g | 3 | 1.0073672 | 27.41186 | 221091.537 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3401299 | 9.25541 | 74649.888 | 96.98 | | ^1B3g | 2 | 0.4812984 | 13.09680 | 105632.788 | 96.73 | | ^1B3g | 3 | 1.0262940 | 27.92688 | 225245.494 | 96.84 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3226748 | 8.78043 | 70818.922 | 99.11 | | ^3B3g | 2 | 0.4778199 | 13.00214 | 104869.344 | 98.98 | | ^3B3g | 3 | 1.0073672 | 27.41186 | 221091.537 | 99.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3522007 | 9.58387 | 77299.115 | 96.93 | | ^1Au | 2 | 0.3575821 | 9.73030 | 78480.205 | 97.07 | | ^1Au | 3 | 1.0808552 | 29.41157 | 237220.299 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3431519 | 9.33764 | 75313.144 | 99.10 | | ^3Au | 2 | 0.3592616 | 9.77601 | 78848.813 | 99.05 | | ^3Au | 3 | 1.0306389 | 28.04511 | 226199.089 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.4789233474 2 ^1Ag -196.3688399907 3 ^1Ag -196.0972408131 1 ^3Ag -196.5182418838 2 ^3Ag -196.4965649551 3 ^3Ag -196.0356172376 1 ^1B3u -196.7678741601 2 ^1B3u -196.1380835081 3 ^1B3u -196.0858991082 1 ^3B3u -196.7809333972 2 ^3B3u -196.1594619822 3 ^3B3u -196.1227426270 1 ^1B2u -196.7678741600 2 ^1B2u -196.1380835080 3 ^1B2u -196.0858991083 1 ^3B2u -196.7809333981 2 ^3B2u -196.1594619823 3 ^3B2u -196.1227426266 1 ^1B1g -196.4805102573 2 ^1B1g -196.4789239984 3 ^1B1g -196.1151721117 1 ^3B1g -196.4965649551 2 ^3B1g -196.4810601273 3 ^3B1g -196.1553035515 1 ^1B1u -196.7559437369 2 ^1B1u -196.7346013841 3 ^1B1u -196.0087402908 1 ^3B1u -196.7843850174 2 ^3B1u -196.7649925344 3 ^3B1u -196.0375687550 1 ^1B2g -196.7680145498 2 ^1B2g -196.6268460675 3 ^1B2g -196.0818504736 1 ^3B2g -196.7854697131 2 ^3B2g -196.6303245756 3 ^3B2g -196.1007772951 1 ^1B3g -196.7680145498 2 ^1B3g -196.6268460675 3 ^1B3g -196.0818504736 1 ^3B3g -196.7854697133 2 ^3B3g -196.6303245752 3 ^3B3g -196.1007772964 1 ^1Au -196.7559437816 2 ^1Au -196.7505623402 3 ^1Au -196.0272892484 1 ^3Au -196.7649925334 2 ^3Au -196.7488828389 3 ^3Au -196.0775055771 Total SCF energy: -196.4934467705 Total RSTAR energy: -197.1081444687 Total CC3 energy: -197.1206317207 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6293366 | 17.12512 | 138123.426 | 96.85 | | ^1Ag | 2 | 0.7362382 | 20.03406 | 161585.607 | 95.18 | | ^1Ag | 3 | 0.7532398 | 20.49670 | 165317.029 | 0.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5925883 | 16.12515 | 130058.103 | 99.10 | | ^3Ag | 2 | 0.6130967 | 16.68321 | 134559.179 | 98.91 | | ^3Ag | 3 | 0.8022430 | 21.83014 | 176071.979 | 0.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3406590 | 9.26980 | 74766.013 | 95.22 | | ^1B3u | 2 | 0.7571859 | 20.60408 | 166183.087 | 0.06 | | ^1B3u | 3 | 0.8794663 | 23.93150 | 193020.546 | 3.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3286030 | 8.94174 | 72120.023 | 98.53 | | ^3B3u | 2 | 0.7386616 | 20.10000 | 162117.472 | 0.05 | | ^3B3u | 3 | 0.7741089 | 21.06458 | 169897.272 | 0.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3406590 | 9.26980 | 74766.013 | 95.22 | | ^1B2u | 2 | 0.7571859 | 20.60408 | 166183.087 | 0.06 | | ^1B2u | 3 | 0.8794663 | 23.93150 | 193020.546 | 3.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3286030 | 8.94174 | 72120.023 | 98.53 | | ^3B2u | 2 | 0.7386616 | 20.10000 | 162117.472 | 0.05 | | ^3B2u | 3 | 0.7741089 | 21.06458 | 169897.272 | 0.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6284811 | 17.10184 | 137935.657 | 96.09 | | ^1B1g | 2 | 0.6293366 | 17.12512 | 138123.427 | 95.55 | | ^1B1g | 3 | 0.7532455 | 20.49685 | 165318.266 | 0.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6130992 | 16.68328 | 134559.715 | 98.91 | | ^3B1g | 2 | 0.6276760 | 17.07993 | 137758.959 | 98.72 | | ^3B1g | 3 | 0.7079002 | 19.26294 | 155366.136 | 0.39 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3532510 | 9.61245 | 77529.632 | 95.91 | | ^1B1u | 2 | 0.3739119 | 10.17466 | 82064.165 | 95.51 | | ^1B1u | 3 | 0.8114132 | 22.07968 | 178084.603 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3262791 | 8.87851 | 71609.995 | 98.89 | | ^3B1u | 2 | 0.3450425 | 9.38908 | 75728.075 | 98.79 | | ^3B1u | 3 | 0.7818196 | 21.27439 | 171589.568 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3404164 | 9.26320 | 74712.767 | 96.02 | | ^1B2g | 2 | 0.4815022 | 13.10234 | 105677.523 | 95.40 | | ^1B2g | 3 | 0.7996703 | 21.76014 | 175507.344 | 0.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3238616 | 8.81272 | 71079.414 | 98.82 | | ^3B2g | 2 | 0.4787633 | 13.02781 | 105076.397 | 98.53 | | ^3B2g | 3 | 0.7869206 | 21.41320 | 172709.102 | 0.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3404164 | 9.26320 | 74712.767 | 96.02 | | ^1B3g | 2 | 0.4815022 | 13.10234 | 105677.523 | 95.40 | | ^1B3g | 3 | 0.7996703 | 21.76014 | 175507.344 | 0.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3238616 | 8.81272 | 71079.414 | 98.82 | | ^3B3g | 2 | 0.4787633 | 13.02781 | 105076.397 | 98.53 | | ^3B3g | 3 | 0.7869206 | 21.41320 | 172709.102 | 0.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3532487 | 9.61239 | 77529.128 | 95.91 | | ^1Au | 2 | 0.3588329 | 9.76434 | 78754.728 | 96.08 | | ^1Au | 3 | 0.7628098 | 20.75711 | 167417.399 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3450498 | 9.38928 | 75729.688 | 98.79 | | ^3Au | 2 | 0.3606298 | 9.81324 | 79149.087 | 98.70 | | ^3Au | 3 | 0.7487311 | 20.37401 | 164327.478 | 0.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.4912950816 2 ^1Ag -196.3843935182 3 ^1Ag -196.3673919087 1 ^3Ag -196.5280433963 2 ^3Ag -196.5075349826 3 ^3Ag -196.3183887502 1 ^1B3u -196.7799726958 2 ^1B3u -196.3634458573 3 ^1B3u -196.2411653930 1 ^3B3u -196.7920287165 2 ^3B3u -196.3819701594 3 ^3B3u -196.3465227822 1 ^1B2u -196.7799726958 2 ^1B2u -196.3634458573 3 ^1B2u -196.2411653930 1 ^3B2u -196.7920287165 2 ^3B2u -196.3819701593 3 ^3B2u -196.3465227821 1 ^1B1g -196.4921506160 2 ^1B1g -196.4912950735 3 ^1B1g -196.3673862704 1 ^3B1g -196.5075325436 2 ^3B1g -196.4929557148 3 ^3B1g -196.4127315139 1 ^1B1u -196.7673807202 2 ^1B1u -196.7467198680 3 ^1B1u -196.3092185596 1 ^3B1u -196.7943525721 2 ^3B1u -196.7755892177 3 ^3B1u -196.3388121143 1 ^1B2g -196.7802153045 2 ^1B2g -196.6391294914 3 ^1B2g -196.3209614131 1 ^3B2g -196.7967700766 2 ^3B2g -196.6418684249 3 ^3B2g -196.3337111446 1 ^1B3g -196.7802153045 2 ^1B3g -196.6391294914 3 ^1B3g -196.3209614131 1 ^3B3g -196.7967700766 2 ^3B3g -196.6418684249 3 ^3B3g -196.3337111448 1 ^1Au -196.7673830162 2 ^1Au -196.7617987735 3 ^1Au -196.3578219149 1 ^3Au -196.7755818710 2 ^3Au -196.7600019436 3 ^3Au -196.3719006341 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 242320.286 60722.769 Date and time (Linux) : Thu Jan 23 12:52:06 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 67 hours 18 minutes 44 seconds Total wall time used in DALTON: 16 hours 52 minutes 4 seconds Date and time (Linux) : Thu Jan 23 12:52:06 2020 Host name : nazare066.cluster