************************************************************************ *************** 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) : Thu Jan 23 20:25:35 2020 Host name : nazare091.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 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 .FREEZE 2 0 *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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 0.70000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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: N _2 N _1 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.842835 0.000000 1.000000 0.000000 IC 3.842835 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131512.03 MHz ( 4.386769 cm-1) @ Nuclear repulsion energy : 35.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N 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 2.52 seconds Total CPU time used in HERMIT: 2.66 seconds Total wall time used in HERMIT: 0.74 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 -15.872666 -1.439216 -0.347950 Huckel EHT eigenvalues for symmetry : 2 -0.730317 Huckel EHT eigenvalues for symmetry : 3 -0.730317 Huckel EHT eigenvalues for symmetry : 5 -15.739831 -0.777219 -0.100718 Huckel EHT eigenvalues for symmetry : 6 -0.287083 Huckel EHT eigenvalues for symmetry : 7 -0.287083 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:25:35 2020 Host name : nazare091.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 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 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 7 | 3 1 1 0 2 0 0 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -107.301220122 5.55D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.973155 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.085543779 1.52D+00 -7.84D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.933166 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.146808744 2.08D-01 -6.13D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950392 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.150202426 5.18D-02 -3.39D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950289 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.150453881 5.36D-03 -2.51D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950505 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.150457041 6.20D-04 -3.16D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950513 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.150457080 7.71D-05 -3.88D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950514 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.150457080 1.12D-05 -6.70D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950514 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.150457080 9.17D-07 -9.32D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.150457080499 9.17D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.59238279 -1.66717404 -0.66097795 0.30094545 0.38895816 0.78281555 1.07139085 1.21750973 1.70650876 2.54403887 2.60565201 3.04851891 3.17548039 3.53446839 5.14995713 6.60130363 6.72306051 7.37457729 7.83058578 8.73214067 9.14398724 9.86568831 9.97232398 2 B3u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818 2.75063360 3.07443062 4.11597930 7.02898673 7.12014924 8.64466055 8.65016739 8.92712919 11.35085213 14.32937894 26.45283847 3 B2u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818 2.75063360 3.07443062 4.11597930 7.02898673 7.12014924 8.64466055 8.65016739 8.92712919 11.35085213 14.32937894 26.45283847 4 B1g 0.78281555 2.54403887 3.17548039 6.72306051 7.37457729 8.73214067 9.97232398 10.25749429 5 B1u -15.52765545 -0.64364482 0.27728479 0.62124789 0.99645010 1.17811143 1.45516829 2.11334791 2.70737855 2.89232693 3.61782556 3.83447377 4.43750201 4.47544210 6.46244725 7.56527786 7.80444473 7.86838386 8.27928338 9.94239414 9.97666514 13.12454785 6 B2g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805 3.14084282 3.67945060 5.73055823 8.34482177 8.48829950 8.90113472 10.03681791 10.73507805 14.87032946 18.98127422 28.61907431 7 B3g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805 3.14084282 3.67945060 5.73055823 8.34482177 8.48829950 8.90113472 10.03681791 10.73507805 14.87032946 18.98127422 28.61907431 8 Au 1.17811143 2.89232693 4.43750201 7.80444473 7.86838386 9.97666514 13.35690874 14.91786836 E(LUMO) : 0.27728479 au (symmetry 5) - E(HOMO) : -0.64364482 au (symmetry 5) ------------------------------------------ gap : 0.92092961 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.565 0.291 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.150457080499 @ Nuclear repulsion: 35.000000000000 @ Electronic energy: -143.150457080499 @ Final gradient norm: 0.000000916627 Date and time (Linux) : Thu Jan 23 20:25:36 2020 Host name : nazare091.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7070 -0.0197 0.0015 -0.0917 0.0160 -0.0000 0.1068 2 N :s 0.0196 0.8191 0.1239 -0.1523 -0.0253 -0.0000 0.7334 3 N :s 0.0028 -0.0257 -0.0130 0.7505 -0.7645 -0.0000 -2.4403 4 N :s -0.0056 -0.2260 0.1306 -0.0710 -0.5597 0.0000 -0.8492 5 N :s -0.0057 -0.1991 0.2425 -2.9931 0.9676 0.0000 2.5337 6 N :pz -0.0209 -0.6087 0.8174 0.2292 0.1552 0.0000 -0.2403 7 N :pz 0.0046 0.0342 -0.0215 -0.1582 -0.1925 -0.0000 0.2355 8 N :pz 0.0101 0.2544 -0.1994 0.7026 0.5206 -0.0000 -1.5466 9 N :pz 0.0051 0.1395 -0.1032 -0.3499 -2.6356 -0.0000 -2.4889 10 N :dxx -0.0013 -0.0030 0.0041 0.0307 -0.0096 -0.0837 -0.0521 11 N :dyy -0.0013 -0.0030 0.0041 0.0307 -0.0096 0.0837 -0.0521 12 N :dzz 0.0026 0.0144 -0.0143 0.0230 -0.0010 0.0000 0.0082 13 N :dxx 0.0001 -0.0041 0.0020 0.0567 -0.0319 0.3686 -0.1235 14 N :dyy 0.0001 -0.0041 0.0020 0.0567 -0.0319 -0.3686 -0.1235 15 N :dzz -0.0096 -0.0120 0.0198 0.0884 -0.0718 -0.0000 -0.1491 16 N :dxx -0.0002 -0.0013 -0.0082 0.5399 -0.3802 -0.3079 -1.1816 17 N :dyy -0.0002 -0.0013 -0.0082 0.5399 -0.3802 0.3079 -1.1816 18 N :dzz -0.0004 0.0008 -0.0114 0.6921 0.2577 0.0000 0.8991 19 N :fxxz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 0.0025 -0.0035 20 N :fyyz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 -0.0025 -0.0035 21 N :fzzz -0.0001 -0.0021 0.0011 -0.0087 -0.0074 0.0000 -0.0110 22 N :fxxz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 0.0004 0.0905 23 N :fyyz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 -0.0004 0.0905 24 N :fzzz 0.0005 -0.0069 0.0046 -0.1033 -0.1771 0.0000 -0.1706 25 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 -0.0353 -0.0219 26 N :g500 -0.0003 -0.0000 0.0002 0.0183 -0.0132 0.0000 -0.0438 27 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 -0.0390 -0.0142 28 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 0.0353 -0.0219 29 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 0.0390 -0.0142 30 N :g500 0.0008 0.0025 -0.0033 0.0071 0.0075 0.0000 0.0200 Orbital 8 9 10 11 12 13 1 N :s 0.1874 -0.0824 -0.0000 0.1333 0.3447 0.0000 2 N :s 1.0885 -0.2900 -0.0000 0.1671 0.8057 0.0000 3 N :s -0.9520 1.9550 0.0000 -5.1777 -2.7672 -0.0000 4 N :s 4.0772 8.7303 -0.0000 7.0130 6.6837 0.0000 5 N :s 2.4612 -0.8276 -0.0000 2.0728 2.1344 0.0000 6 N :pz 0.5116 -0.2652 -0.0000 0.2787 -0.3439 0.0000 7 N :pz -0.4281 -6.1290 0.0000 -2.7521 0.4323 0.0000 8 N :pz 2.0010 25.7908 0.0000 9.4780 -2.1982 -0.0000 9 N :pz 1.0998 1.3477 0.0000 -1.6007 0.6852 0.0000 10 N :dxx -0.0517 0.0202 0.1743 -0.0751 -0.1323 -0.0824 11 N :dyy -0.0517 0.0202 -0.1743 -0.0751 -0.1323 0.0824 12 N :dzz -0.0602 0.0686 -0.0000 -0.0165 -0.1189 0.0000 13 N :dxx -0.1199 -0.0821 -1.1559 -0.3324 -0.2903 0.6452 14 N :dyy -0.1199 -0.0821 1.1559 -0.3324 -0.2903 -0.6452 15 N :dzz -0.2300 -0.6721 0.0000 -0.7673 -0.4367 -0.0000 16 N :dxx -0.6537 0.7693 0.2565 -1.1195 -0.9068 -0.1142 17 N :dyy -0.6537 0.7693 -0.2565 -1.1195 -0.9068 0.1142 18 N :dzz -2.3812 -4.4569 -0.0000 -0.6861 -1.6947 -0.0000 19 N :fxxz 0.0079 -0.0837 -0.0081 -0.0695 0.0473 -0.0403 20 N :fyyz 0.0079 -0.0837 0.0081 -0.0695 0.0473 0.0403 21 N :fzzz 0.0280 0.0241 -0.0000 -0.0214 0.0653 0.0000 22 N :fxxz -0.0859 -2.3364 0.1301 -1.0935 0.3882 0.3732 23 N :fyyz -0.0859 -2.3364 -0.1301 -1.0935 0.3882 -0.3732 24 N :fzzz 0.1096 -1.7662 0.0000 -1.4596 0.7182 0.0000 25 N :g500 -0.0155 0.0056 0.0882 -0.0456 -0.0389 -0.0338 26 N :g500 -0.0310 0.0111 0.0000 -0.0912 -0.0777 0.0000 27 N :g500 -0.0300 0.0420 0.0974 -0.0159 -0.0756 -0.0467 28 N :g500 -0.0155 0.0056 -0.0882 -0.0456 -0.0389 0.0338 29 N :g500 -0.0300 0.0420 -0.0974 -0.0159 -0.0756 0.0467 30 N :g500 -0.0339 -0.0377 -0.0000 0.0196 -0.0609 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7501 -0.2361 0.2084 0.6406 -0.0000 0.0631 -0.5958 2 N :px -0.0200 0.6274 0.6836 1.8654 0.0000 0.0409 2.0879 3 N :px -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119 4 N :px -0.1205 1.0260 0.5289 0.5838 0.0000 0.3025 0.6905 5 N :dxz -0.0192 0.0028 -0.1585 0.0654 -0.0000 -0.2445 0.0452 6 N :dxz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097 7 N :dxz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603 8 N :fxxx -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695 9 N :fxyy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695 10 N :fxzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762 11 N :fxxx 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624 12 N :fxyy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624 13 N :fxzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414 14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150 15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150 16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567 Orbital 8 9 10 11 1 N :px 0.3271 -0.9914 0.0000 1.7756 2 N :px 1.2709 0.6371 -0.0000 0.6443 3 N :px -0.1684 4.3775 -0.0000 -3.0502 4 N :px -0.1299 -0.0340 -0.0000 -0.3355 5 N :dxz 0.0672 1.2885 0.0000 -0.1426 6 N :dxz -0.1081 -6.3730 -0.0000 -1.0928 7 N :dxz 0.8983 0.9595 0.0000 0.5123 8 N :fxxx -0.0037 -0.0131 -0.0348 -0.1449 9 N :fxyy -0.0037 -0.0131 0.1045 -0.1449 10 N :fxzz 0.0338 -0.0469 -0.0000 0.2693 11 N :fxxx 0.2286 -0.4749 0.0353 0.4623 12 N :fxyy 0.2286 -0.4749 -0.1060 0.4623 13 N :fxzz -1.0910 -1.0223 0.0000 -0.2659 14 N :g500 0.0334 0.5103 0.1152 0.0887 15 N :g500 0.0334 0.5103 -0.3456 0.0887 16 N :g500 0.1276 0.9770 0.0000 0.2963 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7501 -0.2361 0.2084 0.6406 0.0000 0.0631 -0.5958 2 N :py -0.0200 0.6274 0.6836 1.8654 -0.0000 0.0409 2.0879 3 N :py -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119 4 N :py -0.1205 1.0260 0.5289 0.5838 -0.0000 0.3025 0.6905 5 N :dyz -0.0192 0.0028 -0.1585 0.0654 0.0000 -0.2445 0.0452 6 N :dyz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097 7 N :dyz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603 8 N :fxxy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695 9 N :fyyy -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695 10 N :fyzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762 11 N :fxxy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624 12 N :fyyy 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624 13 N :fyzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414 14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150 15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150 16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567 Orbital 8 9 10 11 1 N :py 0.3271 -0.9914 -0.0000 1.7756 2 N :py 1.2709 0.6371 0.0000 0.6443 3 N :py -0.1684 4.3775 -0.0000 -3.0502 4 N :py -0.1299 -0.0340 0.0000 -0.3355 5 N :dyz 0.0672 1.2885 -0.0000 -0.1426 6 N :dyz -0.1081 -6.3730 0.0000 -1.0928 7 N :dyz 0.8983 0.9595 -0.0000 0.5123 8 N :fxxy -0.0037 -0.0131 0.1045 -0.1449 9 N :fyyy -0.0037 -0.0131 -0.0348 -0.1449 10 N :fyzz 0.0338 -0.0469 -0.0000 0.2693 11 N :fxxy 0.2286 -0.4749 -0.1060 0.4623 12 N :fyyy 0.2286 -0.4749 0.0353 0.4623 13 N :fyzz -1.0910 -1.0223 0.0000 -0.2659 14 N :g500 0.0334 0.5103 -0.3456 0.0887 15 N :g500 0.0334 0.5103 0.1152 0.0887 16 N :g500 0.1276 0.9770 -0.0000 0.2963 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1673 -0.3486 -0.1648 -0.0000 1.7186 0.9301 1.8470 2 N :dxy -0.7371 2.3117 1.2904 0.0000 -7.3859 -4.1544 -6.4315 3 N :dxy 0.6158 -0.5131 -0.2284 0.0000 0.5736 0.2912 0.4067 4 N :fxyz -0.0049 0.0163 -0.0805 -0.0000 -0.2783 0.7418 -0.0483 5 N :fxyz -0.0009 -0.2602 0.7465 0.0000 0.0437 -0.5349 0.1494 6 N :g500 0.0705 -0.1764 -0.0675 -0.1828 0.7162 0.3625 0.7630 7 N :g500 0.0705 -0.1764 -0.0675 0.1828 0.7162 0.3625 0.7630 8 N :g500 0.0779 -0.1947 -0.0933 -0.0000 0.9811 0.7246 0.2072 Orbital 8 1 N :dxy -1.7277 2 N :dxy 11.6049 3 N :dxy -0.5711 4 N :fxyz -0.0200 6 N :g500 -1.3169 7 N :g500 -1.3169 8 N :g500 -1.2664 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7108 -0.0032 0.0399 0.0899 -0.0530 -0.0000 -0.1594 2 N :s 0.0128 0.5581 0.3584 0.2290 0.1087 0.0000 -0.8056 3 N :s 0.0009 0.0076 0.9432 -2.9459 -3.3492 0.0000 5.1072 4 N :s 0.0049 -0.0263 15.4381 -25.1842 -47.4172 0.0000 30.7304 5 N :s -0.0067 -0.0914 22.5271 64.0406 -12.9506 -0.0000 -57.5534 6 N :pz -0.0121 0.3931 0.1570 -0.1623 0.0990 0.0000 -0.2855 7 N :pz 0.0100 -0.0148 0.1780 -2.2371 -1.1075 0.0000 4.2354 8 N :pz -0.0108 0.0067 -11.7811 19.5395 35.9372 -0.0000 -31.9809 9 N :pz 0.0032 0.0306 -6.7528 -12.6211 4.7102 0.0000 10.3531 10 N :dxx -0.0012 0.0016 -0.0124 -0.0231 0.0268 -0.0560 0.0440 11 N :dyy -0.0012 0.0016 -0.0124 -0.0231 0.0268 0.0560 0.0440 12 N :dzz 0.0005 0.0008 -0.0260 -0.0770 0.0331 0.0000 0.1280 13 N :dxx -0.0002 0.0016 -0.0497 -0.2570 0.0532 0.1684 0.5005 14 N :dyy -0.0002 0.0016 -0.0497 -0.2570 0.0532 -0.1684 0.5005 15 N :dzz -0.0064 0.0102 0.7267 -0.2896 -1.9278 -0.0000 0.3140 16 N :dxx 0.0009 0.0120 0.0842 -3.4952 -1.3129 -0.9192 5.3855 17 N :dyy 0.0009 0.0120 0.0842 -3.4952 -1.3129 0.9192 5.3855 18 N :dzz 0.0017 0.0016 1.6024 -4.7600 -5.6800 0.0000 6.3768 19 N :fxxz -0.0000 0.0009 0.0201 -0.0075 -0.0503 0.0045 0.0110 20 N :fyyz -0.0000 0.0009 0.0201 -0.0075 -0.0503 -0.0045 0.0110 21 N :fzzz -0.0000 -0.0003 -0.0107 -0.0427 0.0138 0.0000 0.0851 22 N :fxxz 0.0019 0.0006 0.5136 -1.3337 -1.6948 0.2154 2.3869 23 N :fyyz 0.0019 0.0006 0.5136 -1.3337 -1.6948 -0.2154 2.3869 24 N :fzzz 0.0019 -0.0003 0.3873 -1.2334 -1.3426 0.0000 2.2529 25 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 -0.0217 -0.0039 26 N :g500 -0.0003 0.0007 -0.0072 0.0041 0.0198 0.0000 -0.0078 27 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 -0.0496 0.1702 28 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 0.0217 -0.0039 29 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 0.0496 0.1702 30 N :g500 0.0005 -0.0005 -0.0183 -0.0622 0.0240 0.0000 0.1163 Orbital 8 9 10 11 12 1 N :s 0.1917 -0.1751 -0.0000 -0.0408 -0.3454 2 N :s 1.2551 -0.5929 -0.0000 -0.2123 -0.6640 3 N :s 2.9500 10.4266 -0.0000 6.9059 2.6964 4 N :s 66.3529 54.2668 -0.0000 -22.0971 -54.8043 5 N :s 25.5201 -39.3515 0.0000 5.9570 -36.4716 6 N :pz -0.0060 1.0093 -0.0000 0.0443 -0.5790 7 N :pz 0.3339 8.4512 -0.0000 -2.0313 4.8479 8 N :pz -47.5724 -69.5035 0.0000 7.5720 20.6780 9 N :pz -6.4613 5.5584 -0.0000 -1.1541 7.4253 10 N :dxx -0.0498 0.0269 0.0676 0.0181 0.1578 11 N :dyy -0.0498 0.0269 -0.0676 0.0181 0.1578 12 N :dzz -0.1406 0.2256 -0.0000 0.0055 0.3047 13 N :dxx -0.2782 0.7965 -0.2099 0.0431 1.1726 14 N :dyy -0.2782 0.7965 0.2099 0.0431 1.1726 15 N :dzz 2.9934 1.5926 0.0000 1.5822 -3.8974 16 N :dxx -0.0031 6.6983 0.9311 -0.3927 3.1898 17 N :dyy -0.0031 6.6983 -0.9311 -0.3927 3.1898 18 N :dzz 5.4993 10.3042 -0.0000 -0.4245 -0.5948 19 N :fxxz 0.0785 0.0443 -0.0276 0.0480 -0.1013 20 N :fyyz 0.0785 0.0443 0.0276 0.0480 -0.1013 21 N :fzzz -0.0576 0.1446 -0.0000 -0.0305 0.2008 22 N :fxxz 1.9045 5.2929 -0.8507 1.0844 0.4072 23 N :fyyz 1.9045 5.2929 0.8507 1.0844 0.4072 24 N :fzzz 1.4159 4.8372 -0.0000 -0.4824 0.8483 25 N :g500 -0.0166 -0.0203 0.0337 0.0249 0.0261 26 N :g500 -0.0332 -0.0406 -0.0000 0.0498 0.0523 27 N :g500 -0.1197 0.2735 0.1274 -0.1267 0.3741 28 N :g500 -0.0166 -0.0203 -0.0337 0.0249 0.0261 29 N :g500 -0.1197 0.2735 -0.1274 -0.1267 0.3741 30 N :g500 -0.0922 0.1910 -0.0000 -0.0121 0.2708 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889 2 N :px 0.2732 0.5808 0.4709 -4.5546 2.3722 -0.0000 4.5178 3 N :px -0.2745 -0.5075 -13.6623 34.0821 -0.1297 0.0000 -31.8346 4 N :px 2.2723 3.0403 -2.8934 0.3564 2.1581 0.0000 0.1584 5 N :dxz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254 6 N :dxz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019 7 N :dxz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 -0.0000 4.9497 8 N :fxxx 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279 9 N :fxyy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279 10 N :fxzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071 11 N :fxxx 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583 12 N :fxyy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583 13 N :fxzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 -0.0000 1.7078 14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336 15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336 16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361 Orbital 8 9 10 1 N :px -1.2043 -1.4108 -0.0000 2 N :px -4.0478 -3.5118 -0.0000 3 N :px 3.7706 -0.4569 0.0000 4 N :px -1.1229 -0.2153 0.0000 5 N :dxz 0.2626 -0.7491 0.0000 6 N :dxz 2.8154 8.8321 -0.0000 7 N :dxz 1.9516 1.2969 -0.0000 8 N :fxxx -0.0749 0.0537 0.0823 9 N :fxyy -0.0749 0.0537 -0.2469 10 N :fxzz -0.2247 -0.7076 0.0000 11 N :fxxx -1.0171 -0.3263 -0.1594 12 N :fxyy -1.0171 -0.3263 0.4781 13 N :fxzz -2.2549 -1.4193 -0.0000 14 N :g500 0.1018 -0.8326 0.1896 15 N :g500 0.1018 -0.8326 -0.5689 16 N :g500 0.2108 -0.1233 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889 2 N :py 0.2732 0.5808 0.4709 -4.5546 2.3722 0.0000 4.5178 3 N :py -0.2745 -0.5075 -13.6623 34.0821 -0.1297 -0.0000 -31.8346 4 N :py 2.2723 3.0403 -2.8934 0.3564 2.1581 -0.0000 0.1584 5 N :dyz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254 6 N :dyz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019 7 N :dyz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 0.0000 4.9497 8 N :fxxy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279 9 N :fyyy 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279 10 N :fyzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071 11 N :fxxy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583 12 N :fyyy 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583 13 N :fyzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 0.0000 1.7078 14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336 15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336 16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361 Orbital 8 9 10 1 N :py -1.2043 -1.4108 -0.0000 2 N :py -4.0478 -3.5118 -0.0000 3 N :py 3.7706 -0.4569 0.0000 4 N :py -1.1229 -0.2153 0.0000 5 N :dyz 0.2626 -0.7491 -0.0000 6 N :dyz 2.8154 8.8321 0.0000 7 N :dyz 1.9516 1.2969 -0.0000 8 N :fxxy -0.0749 0.0537 -0.2469 9 N :fyyy -0.0749 0.0537 0.0823 10 N :fyzz -0.2247 -0.7076 -0.0000 11 N :fxxy -1.0171 -0.3263 0.4781 12 N :fyyy -1.0171 -0.3263 -0.1594 13 N :fyzz -2.2549 -1.4193 -0.0000 14 N :g500 0.1018 -0.8326 -0.5689 15 N :g500 0.1018 -0.8326 0.1896 16 N :g500 0.2108 -0.1233 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1121 -0.1351 0.0626 0.0000 -0.4253 0.2201 0.3561 2 N :dxy -0.3367 0.4198 1.4595 -0.0000 -0.1958 2.2144 -4.8218 3 N :dxy 1.8385 -1.8622 0.9328 -0.0000 -1.1222 -0.3569 -0.3989 4 N :fxyz -0.0089 0.0551 -0.0640 0.0000 0.1413 0.1574 1.7792 5 N :fxyz -0.4308 1.7014 -1.9040 0.0000 1.7188 0.7284 1.4661 6 N :g500 0.0434 -0.0675 0.0509 0.2352 -0.0622 -0.3814 0.3655 7 N :g500 0.0434 -0.0675 0.0509 -0.2352 -0.0622 -0.3814 0.3655 8 N :g500 0.0992 -0.2549 0.2090 -0.0000 -0.9656 -0.5731 -0.6661 Orbital 8 1 N :dxy -4.5026 2 N :dxy 22.6378 3 N :dxy -0.8140 4 N :fxyz 0.0613 5 N :fxyz -1.5381 6 N :g500 -2.2678 7 N :g500 -2.2678 8 N :g500 -1.9905 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Thu Jan 23 20:25:36 2020 Host name : nazare091.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5924 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5277 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -108.4899414990874504 Iter. 1: Coupled cluster CC2 energy : -108.4899077314927496 Iter. 2: Coupled cluster CC2 energy : -108.4912655341837819 Iter. 3: Coupled cluster CC2 energy : -108.4913805860031459 Iter. 4: Coupled cluster CC2 energy : -108.4913545364111940 Iter. 5: Coupled cluster CC2 energy : -108.4913537776213701 Iter. 6: Coupled cluster CC2 energy : -108.4913545469442795 Iter. 7: Coupled cluster CC2 energy : -108.4913545314934282 Iter. 8: Coupled cluster CC2 energy : -108.4913545108091313 Iter. 9: Coupled cluster CC2 energy : -108.4913545120038947 CC2 energy converged to within 0.10D-07 is -108.491354512004 Final 2-norm of the CC vector function: 1.79114707D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1504570805 Total MP2 energy: -108.4899414991 Total CC2 energy: -108.4913545120 +--------------------------------------------+ ! 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: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6368340497 17.3291360055 2 0.6461737579 17.5832823926 3 0.7267332240 19.7754169754 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.854520462263750 @@ 1 2 -107.845180754106011 @@ 1 3 -107.764621288041965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7773 % Double Excitation Contribution : 4.2227 % ||T1||/||T2|| : 4.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.776806 | | 1 1 | 2 2 | 29 | | -0.246667 | | 5 5 | 1 1 | 85 | | -0.534518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.047627 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.047840 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.051445 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.047840 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.051445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5656 % Double Excitation Contribution : 3.4344 % ||T1||/||T2|| : 5.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.602374 | | 5 5 | 1 1 | 85 | | 0.755975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.037517 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.076752 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.041982 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.050753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.037064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5449 % Double Excitation Contribution : 4.4551 % ||T1||/||T2|| : 4.6310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.928246 | | 5 5 | 1 1 | 85 | | -0.221967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.071967 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.045208 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049753 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.053990 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049753 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.053990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042214 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5704579364 15.5229500817 2 0.6318962128 17.1947706278 3 0.7154753337 19.4690741972 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.920896575653401 @@ 1 2 -107.859458299187636 @@ 1 3 -107.775879178335671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2655 % Double Excitation Contribution (+/-): 0.2397 % / 0.4948 % ||T1||/||T2|| : 11.6252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.783826 | | 5 5 | 1 1 | 85 | | 0.580228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.004095 | | 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | -0.004032 | | 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | 0.003568 | | 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003663 | | 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | 0.003918 | | 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | -0.005879 | | 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.013097 | | 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004595 | | 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | -0.003912 | | 2 1 2 1 | 1 1 1 1 | 55 1 | (+) 1486 | 0.003866 | | 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004286 | | 2 1 2 1 | 3 1 1 1 | 57 1 | (-) 1597 | -0.003793 | | 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.013728 | | 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.012283 | | 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | 0.005454 | | 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | 0.008956 | | 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | 0.009305 | | 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003845 | | 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.004042 | | 2 1 2 1 | 1 2 1 2 | 55 29 | (+) 1514 | -0.003846 | | 2 1 2 1 | 1 3 1 2 | 55 30 | (+) 1515 | 0.003956 | | 3 1 3 1 | 1 1 1 1 | 70 1 | (+) 2416 | 0.003866 | | 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.004286 | | 3 1 3 1 | 3 1 1 1 | 72 1 | (-) 2557 | -0.003793 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.013728 | | 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.012283 | | 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | 0.005454 | | 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | 0.008956 | | 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | 0.009305 | | 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003845 | | 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.004042 | | 3 1 3 1 | 1 2 1 2 | 70 29 | (+) 2444 | -0.003846 | | 3 1 3 1 | 1 3 1 2 | 70 30 | (+) 2445 | -0.003956 | | 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003858 | | 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.004360 | | 5 1 5 1 | 6 1 1 1 | 90 1 | (+) 4006 | -0.004465 | | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.012598 | | 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | -0.003658 | | 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | -0.007986 | | 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.005799 | | 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.008702 | | 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | -0.008493 | | 5 1 5 1 | 6 1 1 2 | 90 28 | (+) 4033 | 0.004336 | | 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005290 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.004989 | | 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.003995 | | 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | -0.010042 | | 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | -0.009483 | | 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | 0.007716 | | 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | 0.003606 | | 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | 0.004409 | | 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | -0.005238 | | 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | -0.009483 | | 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | 0.007716 | | 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | 0.003606 | | 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | 0.004409 | | 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | -0.005238 | | 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.006236 | | 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | 0.007678 | | 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | -0.005939 | | 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | 0.003896 | | 1 2 2 1 | 3 1 1 2 | 33 16 | (-) 6872 | -0.004220 | | 4 2 3 1 | 1 1 1 2 | 58 16 | (+) 7997 | 0.003956 | | 4 2 3 1 | 1 1 1 2 | 58 16 | (-) 7997 | 0.004220 | | 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | 0.005825 | | 6 2 5 1 | 1 1 1 2 | 66 16 | (-) 8489 | 0.005375 | | 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | -0.004729 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.008558 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.007283 | | 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.010531 | | 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.006246 | | 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | 0.005113 | | 6 1 5 2 | 4 1 1 1 | 69 31 | (+) 8705 | 0.003528 | | 4 3 2 1 | 1 1 1 2 | 31 16 | (+) 10130 | 0.003956 | | 4 3 2 1 | 1 1 1 2 | 31 16 | (-) 10130 | 0.004220 | | 1 3 3 1 | 3 1 1 2 | 41 16 | (-) 10485 | 0.004220 | | 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | 0.005825 | | 7 3 5 1 | 1 1 1 2 | 66 16 | (-) 11810 | 0.005375 | | 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | -0.004729 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.008558 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.007283 | | 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.010531 | | 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.006246 | | 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | 0.005113 | | 7 1 5 3 | 4 1 1 1 | 69 39 | (+) 12034 | 0.003528 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.004056 | | 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | -0.005808 | | 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | 0.004675 | | 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | -0.004242 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.003958 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.007746 | | 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | -0.006303 | | 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | -0.010088 | | 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.003536 | | 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.004048 | | 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | -0.004242 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.003958 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.007746 | | 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | -0.006303 | | 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | -0.010088 | | 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.003536 | | 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.004048 | | 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.003852 | | 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | 0.005413 | | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.006181 | | 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | 0.009325 | | 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.007168 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.013869 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.016763 | | 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | 0.006252 | | 1 6 5 2 | 1 4 1 1 | 89 60 | (-) 18431 | 0.004162 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.013869 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.016763 | | 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | 0.006252 | | 1 7 5 3 | 1 4 1 1 | 89 76 | (-) 18447 | 0.004162 | | 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | 0.007074 | | 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007248 | | 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | -0.004659 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.004811 | | 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | 0.004822 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.004811 | | 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | 0.004822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5244 % Double Excitation Contribution (+/-): 0.4278 % / 1.0478 % ||T1||/||T2|| : 8.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.563801 | | 1 1 | 2 2 | 29 | | 0.354350 | | 5 5 | 1 1 | 85 | | 0.726426 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.034578 | | 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.025030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4638 % Double Excitation Contribution (+/-): 0.4503 % / 1.0860 % ||T1||/||T2|| : 8.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.914728 | | 5 5 | 1 1 | 85 | | -0.312354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.025733 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.026939 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.026741 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.026741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024789 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6095668230 16.5871570231 2 0.6346155172 17.2687666650 3 0.8163939443 22.2152092844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.881787688974953 @@ 2 2 -107.856738994771362 @@ 2 3 -107.674960567726671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3440 % Double Excitation Contribution : 3.6560 % ||T1||/||T2|| : 5.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.952291 | | 6 5 | 2 1 | 67 | | -0.198729 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043360 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046456 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.052323 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047195 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.060334 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0054 % Double Excitation Contribution : 3.9946 % ||T1||/||T2|| : 4.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.968118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.076095 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.043091 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.047525 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.052930 | | 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045083 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.047329 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.052787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7345 % Double Excitation Contribution : 3.2655 % ||T1||/||T2|| : 5.4427 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 | 31 | | 0.965511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060740 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.048603 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.042671 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.052521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036142 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5257807825 14.3072228817 2 0.6247431335 17.0001254389 3 0.8064537316 21.9447223382 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.965573729546605 @@ 2 2 -107.866611378477955 @@ 2 3 -107.684900780401222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.2036 % / 0.6077 % ||T1||/||T2|| : 11.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.918039 | | 6 5 | 2 1 | 67 | | -0.360817 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.020434 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023406 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019148 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7599 % Double Excitation Contribution (+/-): 0.3462 % / 0.8939 % ||T1||/||T2|| : 8.9240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.975883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.025366 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.023613 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026351 | | 6 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | -0.022602 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.023657 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8875 % Double Excitation Contribution (+/-): 0.3451 % / 0.7674 % ||T1||/||T2|| : 9.4281 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 | 31 | | 0.959030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025057 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.023872 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.022973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021095 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6095668230 16.5871570231 2 0.6346155172 17.2687666650 3 0.8163939443 22.2152092844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.881787688974939 @@ 3 2 -107.856738994771192 @@ 3 3 -107.674960567726700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3440 % Double Excitation Contribution : 3.6560 % ||T1||/||T2|| : 5.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.952291 | | 7 5 | 2 1 | 67 | | -0.198729 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043360 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.060334 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055031 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047195 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046456 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.052323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0054 % Double Excitation Contribution : 3.9946 % ||T1||/||T2|| : 4.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.968118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.076095 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.043091 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.047329 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.052787 | | 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045083 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.047525 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.052930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7345 % Double Excitation Contribution : 3.2655 % ||T1||/||T2|| : 5.4427 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 | 39 | | 0.965511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.048603 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060740 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.042671 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.052521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036142 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5257807825 14.3072228817 2 0.6247431335 17.0001254389 3 0.8064537316 21.9447223382 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.965573729546591 @@ 3 2 -107.866611378477799 @@ 3 3 -107.684900780401250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.2036 % / 0.6077 % ||T1||/||T2|| : 11.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.918039 | | 7 5 | 2 1 | 67 | | -0.360817 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021280 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019148 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.020434 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7599 % Double Excitation Contribution (+/-): 0.3462 % / 0.8939 % ||T1||/||T2|| : 8.9240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.975883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.025366 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.023657 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026115 | | 7 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | -0.022602 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.023613 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8875 % Double Excitation Contribution (+/-): 0.3451 % / 0.7674 % ||T1||/||T2|| : 9.4281 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 | 39 | | 0.959030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.023872 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025057 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.022973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021095 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8326952545 22.6587904996 2 0.8371548059 22.7801410675 3 1.0079208980 27.4269228088 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.658659257520625 @@ 4 2 -107.654199706067814 @@ 4 3 -107.483433613999736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8441 % Double Excitation Contribution : 3.1559 % ||T1||/||T2|| : 5.5395 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 | 32 | | 0.691750 | | 3 2 | 1 1 | 17 | | 0.691750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042735 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039915 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039490 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039915 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.039490 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9084 % Double Excitation Contribution : 3.0916 % ||T1||/||T2|| : 5.5987 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 | 32 | | -0.692526 | | 3 2 | 1 1 | 17 | | 0.692526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.037699 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.037699 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039544 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.037699 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.039544 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.037699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3230 % Double Excitation Contribution : 3.6770 % ||T1||/||T2|| : 5.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.977852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.052083 | | 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.042895 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.044325 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.050282 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.044325 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.050282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8244157850 22.4334946748 2 0.8381872899 22.8082363849 3 0.9928886263 27.0178738870 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.666938726987468 @@ 4 2 -107.653167222122264 @@ 4 3 -107.498465885740515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.2925 % / 0.7068 % ||T1||/||T2|| : 9.9536 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 | 32 | | 0.696924 | | 3 2 | 1 1 | 17 | | 0.696924 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006084 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005632 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004410 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006527 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006368 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004935 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004597 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.006876 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004506 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007477 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007900 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007072 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004410 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006527 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004935 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006368 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006084 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005632 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005281 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007160 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005281 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006571 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.007669 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004571 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004597 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.006876 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007900 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004506 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007477 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007072 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006571 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.007669 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004571 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005328 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004311 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007361 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005650 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017584 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008409 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010537 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004117 | | 3 1 2 1 | 2 7 1 2 | 18 34 | (+) 8361 | -0.004088 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016165 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.006835 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006719 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011236 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010742 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004977 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013850 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019557 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008357 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008303 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005704 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009589 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010756 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.004340 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005272 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012833 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016109 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005925 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007510 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008746 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011252 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004442 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006032 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005328 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | 0.004311 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.007361 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005650 | | 3 2 2 2 | 8 11 1 1 | 24 65 | (+) 10041 | -0.004088 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016165 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006719 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010742 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.006835 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013850 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.019557 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008357 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008303 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017584 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008409 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010537 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004117 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.005704 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009589 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010756 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.004340 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.005272 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012833 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016109 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005925 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007510 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008746 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011252 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004442 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006032 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011236 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004977 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.007121 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.006586 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007121 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006586 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004254 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.004254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.003999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9188 % Double Excitation Contribution (+/-): 0.3060 % / 0.7752 % ||T1||/||T2|| : 9.5651 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 | 32 | | -0.699749 | | 3 2 | 1 1 | 17 | | 0.699749 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.007342 | | 3 2 1 1 | 1 1 1 2 | 1 16 | (+) 1216 | -0.004267 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006190 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005705 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006190 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005705 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004696 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007036 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004590 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007615 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008380 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007377 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006190 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005705 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006190 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005705 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005323 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.004445 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005323 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006657 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.007803 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004554 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004696 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.007036 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.008380 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004590 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007615 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.007377 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006657 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.007803 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004554 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005407 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004374 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007458 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005720 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020496 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008608 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010822 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004166 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017633 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007112 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006538 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.012396 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010852 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.005378 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014158 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019996 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008390 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008410 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005767 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009764 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010938 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.004360 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005347 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013073 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016423 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006020 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007646 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008879 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011422 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004507 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006106 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005407 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.004374 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007458 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005720 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.017633 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006538 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010852 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.007112 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014158 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019996 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008390 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008410 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020496 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008608 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010822 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004166 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.005767 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009764 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010938 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | 0.004360 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005347 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013073 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016423 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006020 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007646 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.008879 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011422 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004507 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006106 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.012396 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.005378 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.007210 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006704 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007210 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006704 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004847 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.004159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9320 % Double Excitation Contribution (+/-): 0.2732 % / 0.7948 % ||T1||/||T2|| : 9.6246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.986492 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.020819 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.021180 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.021788 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.024962 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.021788 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.024962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020669 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6128065795 16.6753152814 2 0.6371417156 17.3375080204 3 0.7258713655 19.7519646145 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.878547932497042 @@ 5 2 -107.854212796365744 @@ 5 3 -107.765483146470373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3595 % Double Excitation Contribution : 3.6405 % ||T1||/||T2|| : 5.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.729109 | | 5 1 | 1 2 | 29 | | 0.618268 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.051298 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.059841 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.056296 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.071648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3288 % Double Excitation Contribution : 4.6712 % ||T1||/||T2|| : 4.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.609139 | | 1 5 | 2 1 | 90 | | 0.266664 | | 5 1 | 1 2 | 29 | | 0.707423 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.058159 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.043233 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.046038 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.044442 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.044442 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.043233 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.046038 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.067467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8203 % Double Excitation Contribution : 4.1797 % ||T1||/||T2|| : 4.7880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.933172 | | 5 1 | 1 2 | 29 | | -0.220773 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.053787 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.050291 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.050291 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.053787 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.065863 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.052806 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.054867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195776 Printed all double excitations greater than 0.040888 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5708470095 15.5335373016 2 0.6336153268 17.2415501002 3 0.6913257559 18.8119307592 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.920507502467856 @@ 5 2 -107.857739185156163 @@ 5 3 -107.800028756061920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3040 % Double Excitation Contribution (+/-): 0.1911 % / 0.5049 % ||T1||/||T2|| : 11.9452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.764758 | | 5 1 | 1 2 | 29 | | 0.599603 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003565 | | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004431 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007535 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.006676 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.005722 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.008661 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.006817 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003923 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004812 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004881 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008009 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006276 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009938 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004133 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.010316 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003590 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.011360 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007153 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.011360 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007153 | | 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004298 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.005669 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004495 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.008167 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.010801 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004493 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004269 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.005480 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010419 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.015830 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004935 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.006094 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004160 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008700 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012873 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004269 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008700 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012873 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.005480 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010419 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.015830 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004935 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.006094 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004160 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.008167 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.010801 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004493 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.010898 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.007124 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.010898 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.007124 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008326 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.007563 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.008889 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.004880 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007118 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.005292 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004831 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.004811 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.009680 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.003681 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.003859 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | 0.003537 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.007654 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004094 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008562 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006479 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005479 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003891 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005573 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006514 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005164 | | 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | 0.003591 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.011685 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005068 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006843 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004522 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.005887 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.004438 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.003711 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004050 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.005675 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008490 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.003911 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004522 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006479 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005479 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.011685 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005068 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006843 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003891 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005573 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006514 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005164 | | 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | 0.003591 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.005887 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.004438 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.003711 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004522 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004050 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.005675 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008490 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.003911 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004522 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.003911 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.003911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.003337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4722 % Double Excitation Contribution (+/-): 0.4366 % / 1.0912 % ||T1||/||T2|| : 8.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.598205 | | 1 5 | 2 1 | 90 | | 0.328217 | | 5 1 | 1 2 | 29 | | 0.711968 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.030614 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.030578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3971 % Double Excitation Contribution (+/-): 0.1909 % / 0.4120 % ||T1||/||T2|| : 12.8403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.620558 | | 6 2 | 2 1 | 58 | | 0.311073 | | 7 3 | 1 1 | 73 | | -0.620558 | | 7 3 | 2 1 | 74 | | 0.311073 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011583 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008740 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009538 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007709 | | 5 2 1 2 | 22 2 1 1 | 22 56 | (-) 6347 | -0.003109 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.009329 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003504 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.006930 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.004460 | | 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003441 | | 6 2 2 2 | 8 1 1 1 | 64 55 | (-) 6274 | -0.003122 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003381 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004936 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003773 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003840 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007056 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010569 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006114 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004625 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.003944 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.005312 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005912 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.006062 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.003916 | | 1 2 5 2 | 9 1 1 1 | 97 55 | (-) 6307 | 0.003171 | | 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.003441 | | 5 3 1 3 | 16 2 1 1 | 16 71 | (-) 8066 | -0.003122 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003381 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004936 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003773 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007056 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010569 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006114 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004625 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.003944 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005312 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005912 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.006062 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.003916 | | 5 3 1 3 | 21 2 2 1 | 49 71 | (-) 8099 | 0.003171 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003840 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009304 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009538 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007512 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003763 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007709 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003341 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003108 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004217 | | 7 3 3 3 | 2 2 1 1 | 74 71 | (-) 8124 | -0.003109 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011583 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008740 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.009329 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003504 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006930 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004460 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003361 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005151 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.005151 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003346 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006239 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005609 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006239 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005609 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003361 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.003341 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003882 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005400 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003346 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005803 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006420 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003238 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.005511 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003909 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003666 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.003616 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003225 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.005511 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003909 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.003616 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003225 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005336 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006239 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005609 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003361 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005151 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003346 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003361 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003341 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006239 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005609 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003882 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005400 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.005151 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003346 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.005511 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003909 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003225 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.003616 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005336 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006420 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003238 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005511 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003909 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003666 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.003616 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003225 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005803 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003381 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003381 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009304 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007512 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003763 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004217 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003341 | | 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003106 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5743478133 15.6287990190 2 0.6362204370 17.3124387531 3 0.8455575808 23.0087922025 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.917006698663585 @@ 6 2 -107.855134075015556 @@ 6 3 -107.645796931215102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2523 % Double Excitation Contribution : 3.7477 % ||T1||/||T2|| : 5.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.215899 | | 6 1 | 1 2 | 17 | | 0.916868 | | 6 1 | 2 2 | 18 | | -0.260302 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.056312 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.042190 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.051873 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.048407 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.047027 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.043990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3910 % Double Excitation Contribution : 3.6090 % ||T1||/||T2|| : 5.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.951759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.051590 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.046893 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.052037 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.047048 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.056235 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.057720 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.042845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3191 % Double Excitation Contribution : 3.6809 % ||T1||/||T2|| : 5.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.971975 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.052779 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.064796 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042087 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.058292 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.039620 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196285 Printed all double excitations greater than 0.038372 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5271618476 14.3448035767 2 0.6308967167 17.1675729548 3 0.8377117222 22.7952955299 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.964192664372092 @@ 6 2 -107.860457795309870 @@ 6 3 -107.653642789805644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1052 % Double Excitation Contribution (+/-): 0.2417 % / 0.6531 % ||T1||/||T2|| : 10.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.917781 | | 6 1 | 2 2 | 18 | | -0.359970 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.020599 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.021180 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023513 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.019248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.2764 % / 0.8209 % ||T1||/||T2|| : 9.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.980307 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026266 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.023684 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026392 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.023623 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.030050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7357 % Double Excitation Contribution (+/-): 0.3977 % / 0.8666 % ||T1||/||T2|| : 8.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.949464 | | 6 1 | 2 2 | 18 | | -0.227752 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025566 | | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024502 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.025400 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.028372 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029429 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.023805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022488 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5743478133 15.6287990190 2 0.6362204370 17.3124387531 3 0.8455575808 23.0087922025 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.917006698663570 @@ 7 2 -107.855134075015386 @@ 7 3 -107.645796931215074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2523 % Double Excitation Contribution : 3.7477 % ||T1||/||T2|| : 5.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.215899 | | 7 1 | 1 2 | 17 | | 0.916868 | | 7 1 | 2 2 | 18 | | -0.260302 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.042190 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.056312 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.047027 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.048407 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.051873 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.043990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3910 % Double Excitation Contribution : 3.6090 % ||T1||/||T2|| : 5.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.951759 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.052037 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.056235 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.047048 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.051590 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.046893 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.057720 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.042845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3191 % Double Excitation Contribution : 3.6809 % ||T1||/||T2|| : 5.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.971975 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.058292 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.039620 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042087 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.052779 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060159 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.064796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196285 Printed all double excitations greater than 0.038372 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 69 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5271618476 14.3448035767 2 0.6308967167 17.1675729548 3 0.8377117222 22.7952955299 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.964192664372092 @@ 7 2 -107.860457795309713 @@ 7 3 -107.653642789805588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1052 % Double Excitation Contribution (+/-): 0.2417 % / 0.6531 % ||T1||/||T2|| : 10.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.917781 | | 7 1 | 2 2 | 18 | | -0.359970 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.020599 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.019248 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023513 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.021180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.2764 % / 0.8209 % ||T1||/||T2|| : 9.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.980307 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026392 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.023623 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026266 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.023684 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.030050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7357 % Double Excitation Contribution (+/-): 0.3977 % / 0.8666 % ||T1||/||T2|| : 8.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.949464 | | 7 1 | 2 2 | 18 | | -0.227752 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.025400 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.028372 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.023805 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025566 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029429 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022488 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7509706125 20.4349498668 2 0.7578014803 20.6208272359 3 1.0060784735 27.3767878868 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.740383899516488 @@ 8 2 -107.733553031682078 @@ 8 3 -107.485276038539467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7502 % Double Excitation Contribution : 2.2498 % ||T1||/||T2|| : 6.5915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.649050 | | 6 3 | 2 1 | 34 | | -0.254988 | | 7 2 | 1 1 | 17 | | -0.649050 | | 7 2 | 2 1 | 18 | | 0.254988 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006309 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006573 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007322 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006281 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008613 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006145 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009712 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006281 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.006454 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006482 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006281 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.006454 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008613 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006145 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006482 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006309 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006573 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007322 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.009712 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006281 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006648 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013369 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011904 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.006155 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011524 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.006083 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.007428 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013369 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011904 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.006155 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.009226 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008402 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012281 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011524 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.006083 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011819 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007648 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.011819 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.007648 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007149 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007149 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006648 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.006155 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011524 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011524 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.006083 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.007428 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013369 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011904 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.009226 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013369 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011904 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008402 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012281 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.006155 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.006083 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.011819 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.007648 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011819 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007648 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007149 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007149 | | 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.006362 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006309 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008512 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006573 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014480 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.006281 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008608 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023239 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011917 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.014256 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.021669 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014817 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007322 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011778 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014615 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.006281 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006398 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019729 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007891 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.016482 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006454 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008886 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006835 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.008871 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006737 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.010151 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028008 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015658 | | 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.006362 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006309 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008512 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006573 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.014256 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.006281 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006398 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028008 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015658 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014480 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.021669 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014817 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007322 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011778 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014615 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006281 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008608 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019729 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007891 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.016482 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006454 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008886 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006835 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.008871 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006737 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.010151 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023239 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.006000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4623 % Double Excitation Contribution : 2.5377 % ||T1||/||T2|| : 6.1972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.655692 | | 6 3 | 2 1 | 34 | | -0.235705 | | 7 2 | 1 1 | 17 | | 0.655692 | | 7 2 | 2 1 | 18 | | -0.235705 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008895 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008728 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006412 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.010526 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007492 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008895 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008728 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006412 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007492 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.010526 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006720 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009736 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.010441 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011592 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016161 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013409 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011947 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.027498 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.016748 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.007445 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.016839 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.015062 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.009364 | | 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.009385 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.011958 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.007598 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.007094 | | 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | -0.009125 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006720 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011592 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.016161 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013409 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011947 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.027498 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.016748 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.007445 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009736 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010441 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.016839 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.015062 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.009364 | | 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.009385 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011958 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007598 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007094 | | 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | -0.009125 | | 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | -0.006548 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.008763 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006607 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.014950 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008720 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.024702 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.013863 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.014403 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.022664 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015271 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007402 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012022 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.015165 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007156 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.020591 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008250 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.017077 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006523 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009226 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007147 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.009116 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006866 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010438 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.028900 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016004 | | 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.006548 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008763 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006607 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.014403 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007156 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028900 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016004 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014950 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.022664 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015271 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007402 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.012022 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.015165 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008720 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020591 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008250 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.017077 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006523 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009226 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007147 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009116 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006866 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.010438 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024702 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.013863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.006372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6319 % Double Excitation Contribution : 3.3681 % ||T1||/||T2|| : 5.3563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.978945 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.044108 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.050157 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.050157 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047596 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.044108 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.043152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036705 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7214319550 19.6311621100 2 0.7513161379 20.4443520906 3 0.9945023181 27.0617846763 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.769922556959770 @@ 8 2 -107.740038374139758 @@ 8 3 -107.496852193873423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3601 % Double Excitation Contribution (+/-): 0.1775 % / 0.4625 % ||T1||/||T2|| : 12.4605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.636889 | | 6 3 | 2 1 | 34 | | -0.287709 | | 7 2 | 1 1 | 17 | | 0.636889 | | 7 2 | 2 1 | 18 | | -0.287709 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003417 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003706 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.003372 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003420 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003706 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003417 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008931 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003372 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008046 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003522 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003210 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006213 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005755 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004621 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004953 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004138 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004023 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005819 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004900 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007137 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.006938 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.003430 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003927 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005223 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003339 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003419 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003210 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004900 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004621 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004953 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004138 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006213 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005755 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004023 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005819 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005223 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003339 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006938 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.003430 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003927 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003419 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007137 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003742 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003343 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005133 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004024 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003234 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006993 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003826 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010806 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005640 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006689 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.008743 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.009880 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005085 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006942 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003545 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004158 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005644 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006194 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006795 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009053 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003566 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007724 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004044 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004186 | | 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003253 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004843 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012890 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006683 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.003742 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003343 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005133 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004024 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003234 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008046 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006689 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003522 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012890 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006683 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006993 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.008743 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.009880 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005085 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006942 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003545 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004158 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005644 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006194 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006795 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003826 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009053 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003566 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007724 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004044 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004186 | | 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | -0.003253 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004843 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008931 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010806 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005640 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1779 % Double Excitation Contribution (+/-): 0.2183 % / 0.6038 % ||T1||/||T2|| : 10.9833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.653703 | | 6 3 | 2 1 | 34 | | 0.256962 | | 7 2 | 1 1 | 17 | | 0.653703 | | 7 2 | 2 1 | 18 | | -0.256962 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003688 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004078 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003879 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.003820 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003723 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004078 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004277 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003879 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003723 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003688 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009394 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003820 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008984 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003906 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004909 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005208 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008153 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004909 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.005208 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.013616 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.008442 | | 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.003982 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008464 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.008449 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.005588 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007611 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005588 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004883 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007597 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004706 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007305 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004023 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003877 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.004706 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.008153 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004909 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005208 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.013616 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008442 | | 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.003982 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004909 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005208 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.008449 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007611 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004883 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003877 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004706 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.007305 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004023 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.004706 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007597 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004006 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005465 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004286 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007468 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003995 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011982 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006815 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007003 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009507 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.010910 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005387 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007461 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003688 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004318 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005932 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006657 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007359 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009934 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003972 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008300 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004478 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004467 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005111 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013822 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007073 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004006 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005465 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004286 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008984 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007003 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.003906 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.013822 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007073 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007468 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.009507 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.010910 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005387 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007461 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003688 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.004318 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005932 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.006657 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.007359 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003995 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.009934 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003972 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.008300 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004478 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.004467 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005111 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.009394 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.011982 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006815 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.003627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0344 % Double Excitation Contribution (+/-): 0.2286 % / 0.7370 % ||T1||/||T2|| : 10.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.982052 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.021709 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.024658 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.024658 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.021709 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.021210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019653 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -108.4913545120038947 Iter. 1: Coupled cluster CCSD energy : -108.4945730397053438 Iter. 2: Coupled cluster CCSD energy : -108.4989652048003990 Iter. 3: Coupled cluster CCSD energy : -108.4989338681019859 Iter. 4: Coupled cluster CCSD energy : -108.4989517987105216 Iter. 5: Coupled cluster CCSD energy : -108.4989598261495729 Iter. 6: Coupled cluster CCSD energy : -108.4989601932318664 Iter. 7: Coupled cluster CCSD energy : -108.4989604146616955 Iter. 8: Coupled cluster CCSD energy : -108.4989604209185075 CCSD energy converged to within 0.10D-07 is -108.498960420919 Final 2-norm of the CC vector function: 1.94108607D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1504570805 Total RSTAR energy: -108.4913545120 Total CCSD energy: -108.4989604209 +--------------------------------------------+ ! 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: 29805 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 0.6401495042 17.4193541114 2 0.6450839741 17.5536278680 3 0.7301257580 19.8677325214 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.858810916689634 @@ 1 2 -107.853876446777605 @@ 1 3 -107.768834662958511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2159 % Double Excitation Contribution : 4.7841 % ||T1||/||T2|| : 4.4612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.814183 | | 1 1 | 2 2 | 29 | | -0.266297 | | 5 5 | 1 1 | 85 | | -0.459385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.050985 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.049438 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.055867 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.049438 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.055867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7398 % Double Excitation Contribution : 4.2602 % ||T1||/||T2|| : 4.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.573844 | | 5 5 | 1 1 | 85 | | 0.766403 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.086106 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.045247 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.051373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195693 Printed all double excitations greater than 0.041280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0466 % Double Excitation Contribution : 4.9534 % ||T1||/||T2|| : 4.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.913108 | | 5 5 | 1 1 | 85 | | -0.254691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.076012 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.045664 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.050314 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.056947 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.050314 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.056947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044512 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 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 0.5688756234 15.4798931560 2 0.6345432536 17.2668002727 3 0.7192898734 19.5728731046 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.930084797519228 @@ 1 2 -107.864417167276400 @@ 1 3 -107.779670547476940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1217 % Double Excitation Contribution (+/-): 0.2449 % / 0.6333 % ||T1||/||T2|| : 10.6235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.779351 | | 5 5 | 1 1 | 85 | | 0.583896 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.019016 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.018788 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.018788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.3321 % / 1.1972 % ||T1||/||T2|| : 8.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.563285 | | 1 1 | 2 2 | 29 | | 0.393246 | | 5 5 | 1 1 | 85 | | 0.705468 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.036851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4257 % Double Excitation Contribution (+/-): 0.3514 % / 1.2229 % ||T1||/||T2|| : 7.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.895710 | | 5 5 | 1 1 | 85 | | -0.347394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.025645 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.030662 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.028153 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.028153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025094 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.6064415931 16.5021151895 2 0.6349937311 17.2790583877 3 0.8138502786 22.1459926216 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.892518827865601 @@ 2 2 -107.863966689824039 @@ 2 3 -107.685110142274027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0314 % Double Excitation Contribution : 4.9686 % ||T1||/||T2|| : 4.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.940214 | | 6 5 | 2 1 | 67 | | -0.202724 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051557 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.049956 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056533 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047419 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.075448 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.064761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3868 % Double Excitation Contribution : 4.6132 % ||T1||/||T2|| : 4.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.960629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081267 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.047529 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049950 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.057162 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049583 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.057081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0354 % Double Excitation Contribution : 3.9646 % ||T1||/||T2|| : 4.9217 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 | 31 | | 0.961953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.056001 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.042775 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045579 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.056905 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.039847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039823 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.5236562979 14.2494127158 2 0.6240325883 16.9807905207 3 0.8035849818 21.8666596850 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.975304123032160 @@ 2 2 -107.874927832582827 @@ 2 3 -107.695375439123879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9929 % Double Excitation Contribution (+/-): 0.1756 % / 0.8315 % ||T1||/||T2|| : 9.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.914526 | | 6 5 | 2 1 | 67 | | -0.363905 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.023998 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027111 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022583 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.022969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6220 % Double Excitation Contribution (+/-): 0.2983 % / 1.0797 % ||T1||/||T2|| : 8.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.973641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.028081 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.024917 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.025034 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028664 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.025226 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7497 % Double Excitation Contribution (+/-): 0.3057 % / 0.9446 % ||T1||/||T2|| : 8.8872 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 | 31 | | 0.959810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022741 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.023202 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.023531 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022363 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.6064415931 16.5021151895 2 0.6349937311 17.2790583877 3 0.8138502786 22.1459926216 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.892518827865587 @@ 3 2 -107.863966689823954 @@ 3 3 -107.685110142273984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0314 % Double Excitation Contribution : 4.9686 % ||T1||/||T2|| : 4.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.940214 | | 7 5 | 2 1 | 67 | | -0.202724 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051557 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.075448 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.064761 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047419 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.049956 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3868 % Double Excitation Contribution : 4.6132 % ||T1||/||T2|| : 4.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.960629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081267 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.047529 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049583 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.057081 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049950 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.057162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0354 % Double Excitation Contribution : 3.9646 % ||T1||/||T2|| : 4.9217 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 | 39 | | 0.961953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.042775 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.056001 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045579 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.056905 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.039847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039823 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.5236562979 14.2494127158 2 0.6240325883 16.9807905207 3 0.8035849818 21.8666596850 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.975304123032146 @@ 3 2 -107.874927832582756 @@ 3 3 -107.695375439123850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9929 % Double Excitation Contribution (+/-): 0.1756 % / 0.8315 % ||T1||/||T2|| : 9.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.914526 | | 7 5 | 2 1 | 67 | | -0.363905 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.022969 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022583 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.023998 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6220 % Double Excitation Contribution (+/-): 0.2983 % / 1.0797 % ||T1||/||T2|| : 8.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.973641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.028081 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.024917 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.025226 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028423 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.025034 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7497 % Double Excitation Contribution (+/-): 0.3057 % / 0.9446 % ||T1||/||T2|| : 8.8872 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 | 39 | | 0.959810 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022741 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.023202 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.023531 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022363 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 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 0.8291252783 22.5616465056 2 0.8330663104 22.6688874437 3 0.9996353238 27.2014608656 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.669835142632053 @@ 4 2 -107.665894110553964 @@ 4 3 -107.499325097125720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1969 % Double Excitation Contribution : 3.8031 % ||T1||/||T2|| : 5.0293 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 | 32 | | 0.689127 | | 3 2 | 1 1 | 17 | | 0.689127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.039520 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.041382 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.041382 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.039520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1744 % Double Excitation Contribution : 3.8256 % ||T1||/||T2|| : 5.0139 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 | 32 | | -0.689534 | | 3 2 | 1 1 | 17 | | 0.689534 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.040738 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.040738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7347 % Double Excitation Contribution : 6.2653 % ||T1||/||T2|| : 3.8679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.964957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.062712 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.083721 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.050175 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.050175 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.050701 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.056717 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.050701 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.056717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193633 Printed all double excitations greater than 0.050061 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 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 0.8204405577 22.3253232359 2 0.8341559900 22.6985391351 3 0.9876170613 26.8744273084 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.678519863258572 @@ 4 2 -107.664804430912540 @@ 4 3 -107.511343359580579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8398 % Double Excitation Contribution (+/-): 0.2724 % / 0.8878 % ||T1||/||T2|| : 9.2298 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 | 32 | | 0.696134 | | 3 2 | 1 1 | 17 | | 0.696134 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005580 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006332 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006679 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006910 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005854 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004353 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007894 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004885 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009492 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012172 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.011961 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006679 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005854 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006910 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005580 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006332 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005377 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.006355 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005377 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007218 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.009778 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.004352 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006029 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005177 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004353 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007894 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.012172 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004885 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009492 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011961 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007218 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.009778 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005177 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | -0.004352 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006029 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006240 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004976 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016034 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008603 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009803 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004735 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.014528 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005788 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006544 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009221 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009992 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013951 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021100 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007726 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.007940 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005088 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.004966 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009699 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012030 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005147 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013124 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017725 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005755 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007908 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009075 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012897 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006959 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006240 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004976 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.014528 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006544 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009992 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005788 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013951 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.021100 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007726 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.007940 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005088 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016034 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008603 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009803 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004735 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.004966 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009699 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012030 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.005147 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013124 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017725 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005755 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007908 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009075 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012897 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006959 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009221 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004711 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.012605 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012501 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004711 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.012605 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012501 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.004956 | | 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004411 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.004956 | | 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.004309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7554 % Double Excitation Contribution (+/-): 0.2818 % / 0.9628 % ||T1||/||T2|| : 8.9079 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 | 32 | | -0.698817 | | 3 2 | 1 1 | 17 | | 0.698817 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005953 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005748 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006511 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005748 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006511 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004821 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008462 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005103 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009892 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013276 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012937 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005748 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006511 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005748 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006511 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005568 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.004485 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005568 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007672 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010286 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.004865 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006413 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005226 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004821 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.008462 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.013276 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.005103 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009892 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012937 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007672 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010286 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005226 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | -0.004865 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006413 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006350 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004982 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018702 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008804 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010062 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004792 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015770 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.006071 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006409 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010344 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010155 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004618 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005116 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013843 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021308 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007532 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.007852 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005116 | | 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005023 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009709 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012038 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005163 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013015 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017797 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005713 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007927 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009024 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012971 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.007024 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005116 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006350 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004982 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.015770 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006409 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010155 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.006071 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013843 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021308 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007532 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.007852 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005116 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018702 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008804 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010062 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004792 | | 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.005023 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009709 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012038 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005163 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013015 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.017797 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005713 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007927 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009024 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.012971 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.007024 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010344 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.004618 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004652 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.012481 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012806 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004652 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.012481 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012806 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005002 | | 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004566 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005002 | | 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | -0.004566 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004905 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005307 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004905 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.005307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.004462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6466 % Double Excitation Contribution (+/-): 0.2493 % / 1.1041 % ||T1||/||T2|| : 8.5373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.984918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.024576 | | 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.023305 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.025614 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.028957 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.025614 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.028957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023268 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 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 0.6112947985 16.6341776268 2 0.6407277768 17.4350897092 3 0.7282719728 19.8172884600 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.887665622445382 @@ 5 2 -107.858232644091458 @@ 5 3 -107.770688448162986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3803 % Double Excitation Contribution : 4.6197 % ||T1||/||T2|| : 4.5438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.740866 | | 5 1 | 1 2 | 29 | | 0.593377 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.052705 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.063795 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062036 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.082006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7611 % Double Excitation Contribution : 5.2389 % ||T1||/||T2|| : 4.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.578299 | | 1 5 | 2 1 | 90 | | 0.309024 | | 5 1 | 1 2 | 29 | | 0.711848 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.057111 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047617 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047617 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.059677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1012 % Double Excitation Contribution : 4.8988 % ||T1||/||T2|| : 4.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.914159 | | 5 1 | 1 2 | 29 | | -0.259354 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.056270 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.050141 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.050141 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.056270 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.071362 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.048080 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.059090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044267 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 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 0.5690412333 15.4843996310 2 0.6362203650 17.3124367936 3 0.6862233565 18.6730874072 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.929919187604767 @@ 5 2 -107.862740055940563 @@ 5 3 -107.812737064430877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1581 % Double Excitation Contribution (+/-): 0.1656 % / 0.6763 % ||T1||/||T2|| : 10.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.767977 | | 5 1 | 1 2 | 29 | | 0.592898 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004052 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.009567 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007427 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.005902 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.009700 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.007860 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003707 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005814 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004027 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008120 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006547 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011948 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.011575 | | 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003679 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.011110 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007219 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.011110 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007219 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.005793 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004777 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.008773 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.011733 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005025 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004963 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006500 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009106 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017882 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004231 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.006801 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004702 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.007632 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014569 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004963 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.007632 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014569 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006500 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009106 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017882 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004231 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.006801 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004702 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.008773 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.011733 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005025 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.012240 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008100 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.012240 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008100 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.005297 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.009190 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.007880 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010425 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.004927 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007336 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006463 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005497 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009760 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.011446 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004859 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.007751 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005496 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.007893 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004009 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.010769 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.010326 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008458 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.005508 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.008751 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.011002 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004539 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006477 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004941 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.007837 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006187 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.004829 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.005867 | | 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.003868 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008919 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004059 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004941 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.010769 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.010326 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004009 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.011002 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004539 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006477 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008458 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.005508 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.008751 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.007837 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006187 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.004829 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004941 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.005867 | | 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.003868 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008919 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004059 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004941 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004059 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.003670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4298 % Double Excitation Contribution (+/-): 0.3212 % / 1.2490 % ||T1||/||T2|| : 7.9176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.584871 | | 1 5 | 2 1 | 90 | | 0.372761 | | 5 1 | 1 2 | 29 | | 0.699712 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.029046 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.028267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2942 % Double Excitation Contribution (+/-): 0.1800 % / 0.5258 % ||T1||/||T2|| : 11.8607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.617520 | | 6 2 | 2 1 | 58 | | 0.315844 | | 7 3 | 1 1 | 73 | | -0.617520 | | 7 3 | 2 1 | 74 | | 0.315844 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011072 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008282 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008504 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006869 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.009359 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.007576 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005066 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004229 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003425 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003927 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006221 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010896 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005507 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004822 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.003982 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.005407 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005470 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.006395 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.003916 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004229 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003425 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006221 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010896 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005507 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004822 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.003982 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005407 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005470 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.006395 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.003916 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003927 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008459 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008504 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007406 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006869 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003919 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004393 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011072 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008282 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.009359 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.007576 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005066 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004426 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007088 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007088 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005284 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004102 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006848 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006357 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006848 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006357 | | 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003729 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004426 | | 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003729 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005155 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004250 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006764 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004255 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005194 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005284 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005296 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005012 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005563 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006095 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004826 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004426 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006766 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005271 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003565 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003648 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004569 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004018 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.006766 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005271 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004569 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004018 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005046 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006848 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006357 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004426 | | 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003729 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004255 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007088 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005194 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005284 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004102 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004426 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005155 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006848 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006357 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004250 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006764 | | 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003729 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007088 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005284 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.006766 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005271 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004018 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004569 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005046 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006095 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004826 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004426 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006766 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005271 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003565 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003648 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004569 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004018 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005296 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005012 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005563 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008459 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007406 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004393 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003361 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.5723206168 15.5736361959 2 0.6358161633 17.3014379071 3 0.8453045564 23.0019070589 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.926639804087685 @@ 6 2 -107.863144257595962 @@ 6 3 -107.653655864507968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2070 % Double Excitation Contribution : 4.7930 % ||T1||/||T2|| : 4.4569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.226357 | | 6 1 | 1 2 | 17 | | 0.907103 | | 6 1 | 2 2 | 18 | | -0.266053 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.069442 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.044932 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.060775 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.051608 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.052285 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.044182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195148 Printed all double excitations greater than 0.043786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5723 % Double Excitation Contribution : 4.4277 % ||T1||/||T2|| : 4.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.944966 | | 6 1 | 1 2 | 17 | | -0.198080 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.055460 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.048428 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.055896 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.048975 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.050769 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.062317 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.049131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7541 % Double Excitation Contribution : 4.2459 % ||T1||/||T2|| : 4.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.967480 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.043535 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.066240 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.046517 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.056988 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041211 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.5255631825 14.3013016851 2 0.6291487679 17.1200088488 3 0.8376676892 22.7940973316 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.973397238439063 @@ 6 2 -107.869811653010416 @@ 6 3 -107.661292731699547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9511 % Double Excitation Contribution (+/-): 0.2103 % / 0.8386 % ||T1||/||T2|| : 9.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.913986 | | 6 1 | 2 2 | 18 | | -0.365260 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.024280 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.022579 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027288 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.020815 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.020567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7019 % Double Excitation Contribution (+/-): 0.2117 % / 1.0863 % ||T1||/||T2|| : 8.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.977957 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.028577 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.025249 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.028651 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.024924 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6691 % Double Excitation Contribution (+/-): 0.3247 % / 1.0062 % ||T1||/||T2|| : 8.6102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.951484 | | 6 1 | 2 2 | 18 | | -0.215910 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024457 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.025555 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.028931 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023073 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.5723206168 15.5736361959 2 0.6358161633 17.3014379071 3 0.8453045564 23.0019070589 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.926639804087671 @@ 7 2 -107.863144257595891 @@ 7 3 -107.653655864507869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2070 % Double Excitation Contribution : 4.7930 % ||T1||/||T2|| : 4.4569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.226357 | | 7 1 | 1 2 | 17 | | 0.907103 | | 7 1 | 2 2 | 18 | | -0.266053 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.044932 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.069442 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.052285 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.051608 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.060775 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.044182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195148 Printed all double excitations greater than 0.043786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5723 % Double Excitation Contribution : 4.4277 % ||T1||/||T2|| : 4.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.944966 | | 7 1 | 1 2 | 17 | | -0.198080 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.055896 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.050769 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.048975 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.055460 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.048428 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.062317 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.049131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7541 % Double Excitation Contribution : 4.2459 % ||T1||/||T2|| : 4.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.967480 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.056988 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.046517 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.043535 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051359 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.066240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041211 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.5255631825 14.3013016851 2 0.6291487679 17.1200088488 3 0.8376676892 22.7940973316 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.973397238439048 @@ 7 2 -107.869811653010331 @@ 7 3 -107.661292731699504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9511 % Double Excitation Contribution (+/-): 0.2103 % / 0.8386 % ||T1||/||T2|| : 9.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.913986 | | 7 1 | 2 2 | 18 | | -0.365260 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.024280 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.020815 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027288 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.022579 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.020567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7019 % Double Excitation Contribution (+/-): 0.2117 % / 1.0863 % ||T1||/||T2|| : 8.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.977957 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.028651 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.024924 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.028577 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.025249 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6691 % Double Excitation Contribution (+/-): 0.3247 % / 1.0062 % ||T1||/||T2|| : 8.6102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.951484 | | 7 1 | 2 2 | 18 | | -0.215910 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.025555 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.028931 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025371 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023073 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 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 0.7475794910 20.3426727573 2 0.7516861649 20.4544210387 3 1.0003237618 27.2201942159 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.751380929910511 @@ 8 2 -107.747274256008041 @@ 8 3 -107.498636659149071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2796 % Double Excitation Contribution : 2.7204 % ||T1||/||T2|| : 5.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.645393 | | 6 3 | 2 1 | 34 | | -0.259468 | | 7 2 | 1 1 | 17 | | -0.645393 | | 7 2 | 2 1 | 18 | | 0.259468 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007550 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008225 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010920 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008190 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009152 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.010226 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008190 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008855 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006900 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008190 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008855 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006900 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009152 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007550 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008225 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010920 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.010226 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008190 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013986 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013321 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007753 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.014875 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.009458 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.012804 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013986 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013321 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007753 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.013502 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008435 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.015014 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014875 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.009458 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014048 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010094 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.014048 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010094 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009082 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007242 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009082 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007242 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007993 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007376 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007753 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.014875 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014875 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.009458 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.012804 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013986 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013321 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.013502 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013986 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013321 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008435 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.015014 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007753 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.009458 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.014048 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010094 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007242 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014048 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010094 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009082 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007242 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009082 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007993 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007376 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007550 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007218 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008225 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.012789 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008190 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010219 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.019573 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011543 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012151 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.021059 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015193 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010920 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.012492 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.015000 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008190 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007112 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020292 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007259 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.017969 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008855 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008263 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.008966 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007177 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.011484 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006900 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025895 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016617 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007550 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007218 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008225 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.012151 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008190 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007112 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025895 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016617 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.012789 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.021059 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015193 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010920 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.012492 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.015000 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008190 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010219 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020292 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007259 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.017969 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008855 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008263 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.008966 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007177 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.011484 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006900 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.019573 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.006597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3768 % Double Excitation Contribution : 3.6232 % ||T1||/||T2|| : 5.1575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.649379 | | 6 3 | 2 1 | 34 | | -0.241383 | | 7 2 | 1 1 | 17 | | 0.649379 | | 7 2 | 2 1 | 18 | | -0.241383 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047709 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196343 Printed all double excitations greater than 0.038070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0951 % Double Excitation Contribution : 4.9049 % ||T1||/||T2|| : 4.4032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.970727 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.049110 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.055926 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.055926 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.050522 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.049110 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.054770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195033 Printed all double excitations greater than 0.044294 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 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 0.7175887899 19.5265842654 2 0.7442496702 20.2520637230 3 0.9868417151 26.8533290639 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.781371631066278 @@ 8 2 -107.754710750752423 @@ 8 3 -107.512118705820598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2714 % Double Excitation Contribution (+/-): 0.1556 % / 0.5731 % ||T1||/||T2|| : 11.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.634379 | | 6 3 | 2 1 | 34 | | -0.292521 | | 7 2 | 1 1 | 17 | | 0.634379 | | 7 2 | 2 1 | 18 | | -0.292521 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003771 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003771 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007099 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006851 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006863 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006637 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004095 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003657 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004822 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004467 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005487 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.006602 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004361 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007347 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006866 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004426 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006367 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003830 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004209 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.006622 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004712 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004056 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003782 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003597 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006530 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004689 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004399 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003639 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003650 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006866 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004426 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004822 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004467 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005487 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.006602 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006863 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006637 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004361 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007347 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004095 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003657 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006530 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004689 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003639 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006622 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004712 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004056 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003782 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003597 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004399 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006367 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003830 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004209 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003650 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003858 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004405 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003532 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004068 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006501 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004464 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009376 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005584 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005831 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007948 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.009727 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004543 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007233 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005407 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.003847 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006023 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005884 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007039 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004137 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003452 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009469 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008513 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004481 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003971 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004322 | | 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003470 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005547 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003428 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012398 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007078 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003858 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004405 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003532 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004068 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006851 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005831 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004137 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003452 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012398 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007078 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006501 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007948 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.009727 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004543 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.007233 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005407 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.003847 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006023 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005884 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007039 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004464 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009469 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.008513 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004481 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003971 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004322 | | 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | -0.003470 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005547 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003428 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007099 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009376 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.003414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8921 % Double Excitation Contribution (+/-): 0.1906 % / 0.9173 % ||T1||/||T2|| : 9.4476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.649484 | | 6 3 | 2 1 | 34 | | 0.264470 | | 7 2 | 1 1 | 17 | | 0.649484 | | 7 2 | 2 1 | 18 | | -0.264470 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024509 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4056 % Double Excitation Contribution (+/-): 0.1826 % / 1.4118 % ||T1||/||T2|| : 7.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.980524 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.025915 | | 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.028699 | | 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.028699 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.025915 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029241 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.029241 | | 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.028891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025254 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -108.4989604209185075 Iter. 1: Coupled cluster CC3 energy : -108.5098118284858373 Iter. 2: Coupled cluster CC3 energy : -108.5098638154806707 Iter. 3: Coupled cluster CC3 energy : -108.5100495141316657 Iter. 4: Coupled cluster CC3 energy : -108.5100524470621224 Iter. 5: Coupled cluster CC3 energy : -108.5100501822501542 Iter. 6: Coupled cluster CC3 energy : -108.5100505675636526 Iter. 7: Coupled cluster CC3 energy : -108.5100505810350739 Iter. 8: Coupled cluster CC3 energy : -108.5100505866175951 CC3 energy converged to within 0.10D-07 is -108.510050586618 Final 2-norm of the CC vector function: 5.87517061D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1504570805 Total RSTAR energy: -108.4989604209 Total CC3 energy: -108.5100505866 +--------------------------------------------+ ! 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: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.730126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6376009811 17.3500052700 2 0.6435639695 17.5122664371 3 0.7275034386 19.7963755830 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.872449605492534 @@ 1 2 -107.866486617140822 @@ 1 3 -107.782547147975706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8482 % Double Excitation Contribution : 6.1518 % ||T1||/||T2|| : 3.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.854295 | | 1 1 | 2 2 | 29 | | -0.248813 | | 5 5 | 1 1 | 85 | | -0.373391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067143 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.060130 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064776 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.060130 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193751 Printed all double excitations greater than 0.049606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7686 % Double Excitation Contribution : 5.2314 % ||T1||/||T2|| : 4.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.422090 | | 5 5 | 1 1 | 85 | | 0.845966 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098698 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057267 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049276 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049276 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194698 Printed all double excitations greater than 0.045745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6491 % Double Excitation Contribution : 6.3509 % ||T1||/||T2|| : 3.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.907141 | | 5 5 | 1 1 | 85 | | -0.252697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.091273 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054450 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.059023 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.063651 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.059023 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.063651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 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= 0.727503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637597 17.349906 2 0.643561 17.512197 3 0.727501 19.796320 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.782549200406422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8482 % Double Excitation Contribution : 6.1518 % ||T1||/||T2|| : 3.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.854325 | | 1 1 | 2 2 | 29 | | -0.248798 | | 5 5 | 1 1 | 85 | | -0.373331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067145 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.060131 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064777 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.060131 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193751 Printed all double excitations greater than 0.049606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7686 % Double Excitation Contribution : 5.2314 % ||T1||/||T2|| : 4.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.422124 | | 5 5 | 1 1 | 85 | | 0.845952 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098699 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057266 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049275 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049275 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194698 Printed all double excitations greater than 0.045744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6491 % Double Excitation Contribution : 6.3509 % ||T1||/||T2|| : 3.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.907144 | | 5 5 | 1 1 | 85 | | -0.252690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.091273 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054451 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.059023 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.063651 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.059023 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.063651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 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= 0.643561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637630 17.350798 2 0.643552 17.511954 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.866498105677749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8901 % Double Excitation Contribution : 6.1099 % ||T1||/||T2|| : 3.9201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.854952 | | 1 1 | 2 2 | 29 | | -0.248667 | | 5 5 | 1 1 | 85 | | -0.372548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066703 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059864 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064623 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059864 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8003 % Double Excitation Contribution : 5.1997 % ||T1||/||T2|| : 4.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.423910 | | 5 5 | 1 1 | 85 | | 0.845359 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098227 | | 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.056946 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049074 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049074 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.056984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045606 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.637630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637634 17.350892 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.872417008810288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8928 % Double Excitation Contribution : 6.1072 % ||T1||/||T2|| : 3.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.854964 | | 1 1 | 2 2 | 29 | | -0.248678 | | 5 5 | 1 1 | 85 | | -0.372549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066676 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059847 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064611 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059847 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049426 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.719290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5679538142 15.4548094522 2 0.6330865753 17.2271620375 3 0.7170311376 19.5114097746 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.942096772399523 @@ 1 2 -107.876964011360030 @@ 1 3 -107.793019449059372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9176 % Double Excitation Contribution (+/-): 0.3200 % / 0.7625 % ||T1||/||T2|| : 9.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.784514 | | 5 5 | 1 1 | 85 | | 0.575639 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023383 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020943 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0123 % Double Excitation Contribution (+/-): 0.4349 % / 1.5528 % ||T1||/||T2|| : 7.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.546802 | | 1 1 | 2 2 | 29 | | 0.390437 | | 5 5 | 1 1 | 85 | | 0.716760 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.045211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9455 % Double Excitation Contribution (+/-): 0.4623 % / 1.5921 % ||T1||/||T2|| : 6.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.895761 | | 5 5 | 1 1 | 85 | | -0.343588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.031688 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.036328 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028917 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.031548 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028917 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.031548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028667 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= 0.717031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567951 15.454728 2 0.633080 17.226986 3 0.717025 19.511234 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.793025896051148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9176 % Double Excitation Contribution (+/-): 0.3200 % / 0.7625 % ||T1||/||T2|| : 9.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.784520 | | 5 5 | 1 1 | 85 | | 0.575632 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023383 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020943 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0123 % Double Excitation Contribution (+/-): 0.4349 % / 1.5528 % ||T1||/||T2|| : 7.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.546798 | | 1 1 | 2 2 | 29 | | 0.390425 | | 5 5 | 1 1 | 85 | | 0.716769 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.045212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9455 % Double Excitation Contribution (+/-): 0.4623 % / 1.5921 % ||T1||/||T2|| : 6.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.895768 | | 5 5 | 1 1 | 85 | | -0.343574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.031689 | | 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.036328 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028917 | | 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.031548 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028917 | | 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.031548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028667 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= 0.633080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567944 15.454552 2 0.633089 17.227221 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.876961862002261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9230 % Double Excitation Contribution (+/-): 0.3177 % / 0.7594 % ||T1||/||T2|| : 9.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.784461 | | 5 5 | 1 1 | 85 | | 0.575761 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023240 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020903 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0262 % Double Excitation Contribution (+/-): 0.4318 % / 1.5420 % ||T1||/||T2|| : 7.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.547166 | | 1 1 | 2 2 | 29 | | 0.390390 | | 5 5 | 1 1 | 85 | | 0.716607 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.044915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028099 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567938 15.454368 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.942113000439235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9263 % Double Excitation Contribution (+/-): 0.3163 % / 0.7574 % ||T1||/||T2|| : 9.5988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.784503 | | 5 5 | 1 1 | 85 | | 0.575748 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023162 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020880 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020724 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.813850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6054640194 16.4755140578 2 0.6329523776 17.2235103323 3 0.8090632364 22.0157305772 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.904586567195622 @@ 2 2 -107.877098209060733 @@ 2 3 -107.700987350168333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8315 % Double Excitation Contribution : 6.1685 % ||T1||/||T2|| : 3.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.932892 | | 6 5 | 2 1 | 67 | | -0.201340 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.059305 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063769 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.088472 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193733 Printed all double excitations greater than 0.049673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0945 % Double Excitation Contribution : 5.9055 % ||T1||/||T2|| : 3.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.953603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098472 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056704 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058867 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.064086 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057937 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9328 % Double Excitation Contribution : 5.0672 % ||T1||/||T2|| : 4.3284 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 | 31 | | 0.956986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065523 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.051580 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.054851 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.067799 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 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= 0.809063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605463 16.475497 2 0.632949 17.223430 3 0.809064 22.015749 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.700986685347075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8315 % Double Excitation Contribution : 6.1685 % ||T1||/||T2|| : 3.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.932891 | | 6 5 | 2 1 | 67 | | -0.201339 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.059305 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063769 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.088472 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193733 Printed all double excitations greater than 0.049673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0945 % Double Excitation Contribution : 5.9055 % ||T1||/||T2|| : 3.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.953598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098471 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056704 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058867 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.064085 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057937 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9328 % Double Excitation Contribution : 5.0672 % ||T1||/||T2|| : 4.3284 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 | 31 | | 0.956986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065523 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.051580 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.054851 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.067798 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 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= 0.632949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605513 16.476845 2 0.632989 17.224510 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.877061457803720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8981 % Double Excitation Contribution : 6.1019 % ||T1||/||T2|| : 3.9228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.933212 | | 6 5 | 2 1 | 67 | | -0.201165 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061248 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.058764 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063436 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054434 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087754 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193802 Printed all double excitations greater than 0.049404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1781 % Double Excitation Contribution : 5.8219 % ||T1||/||T2|| : 4.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.953823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.097208 | | 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.055996 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058341 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063748 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057456 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194091 Printed all double excitations greater than 0.048257 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605523 16.477126 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.904527326254865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9066 % Double Excitation Contribution : 6.0934 % ||T1||/||T2|| : 3.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.933262 | | 6 5 | 2 1 | 67 | | -0.201136 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061161 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.058706 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063395 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054367 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087673 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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= 0.803585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237587208 14.2521997839 2 0.6226198715 16.9423485404 3 0.7995053982 21.7556485695 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.986291865856728 @@ 2 2 -107.887430715107882 @@ 2 3 -107.710545188375491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.2119 % / 1.0101 % ||T1||/||T2|| : 8.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.913347 | | 6 5 | 2 1 | 67 | | -0.364917 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028272 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030507 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2332 % Double Excitation Contribution (+/-): 0.3894 % / 1.3774 % ||T1||/||T2|| : 7.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.971745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029604 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029425 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.032091 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029487 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3733 % Double Excitation Contribution (+/-): 0.4070 % / 1.2198 % ||T1||/||T2|| : 7.7764 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 | 31 | | 0.959439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026909 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026005 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.027693 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.028981 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025509 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= 0.799505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523755 14.252087 2 0.622610 16.942078 3 0.799499 21.755485 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.710551211406127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.2119 % / 1.0101 % ||T1||/||T2|| : 8.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.913347 | | 6 5 | 2 1 | 67 | | -0.364917 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028272 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030507 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2332 % Double Excitation Contribution (+/-): 0.3894 % / 1.3774 % ||T1||/||T2|| : 7.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.971745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029604 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029425 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.032091 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029487 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3733 % Double Excitation Contribution (+/-): 0.4070 % / 1.2198 % ||T1||/||T2|| : 7.7764 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 | 31 | | 0.959440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026909 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026005 | | 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.027693 | | 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.028981 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025509 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= 0.622610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523798 14.253272 2 0.622622 16.942410 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.887428451637589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.2102 % / 1.0006 % ||T1||/||T2|| : 9.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.913457 | | 6 5 | 2 1 | 67 | | -0.364695 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028049 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030366 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026189 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2572 % Double Excitation Contribution (+/-): 0.3839 % / 1.3588 % ||T1||/||T2|| : 7.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.971824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033753 | | 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029261 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029171 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031931 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029242 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026403 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523818 14.253814 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.986232560540969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7947 % Double Excitation Contribution (+/-): 0.2093 % / 0.9960 % ||T1||/||T2|| : 9.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.913525 | | 6 5 | 2 1 | 67 | | -0.364588 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.027944 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030298 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026071 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.813850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6054640194 16.4755140578 2 0.6329523776 17.2235103323 3 0.8090632364 22.0157305772 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.904586567195594 @@ 3 2 -107.877098209060662 @@ 3 3 -107.700987350168319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8315 % Double Excitation Contribution : 6.1685 % ||T1||/||T2|| : 3.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.932892 | | 7 5 | 2 1 | 67 | | -0.201340 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.088472 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072603 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.059305 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193733 Printed all double excitations greater than 0.049673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0945 % Double Excitation Contribution : 5.9055 % ||T1||/||T2|| : 3.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.953603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098472 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056704 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057937 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063670 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058867 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.064086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9328 % Double Excitation Contribution : 5.0672 % ||T1||/||T2|| : 4.3284 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 | 39 | | 0.956986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.051580 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065523 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.054851 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.067799 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 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= 0.809063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605463 16.475497 2 0.632949 17.223430 3 0.809064 22.015749 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.700986685347075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8315 % Double Excitation Contribution : 6.1685 % ||T1||/||T2|| : 3.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.932891 | | 7 5 | 2 1 | 67 | | -0.201339 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.088472 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072603 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.059305 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193733 Printed all double excitations greater than 0.049673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0945 % Double Excitation Contribution : 5.9055 % ||T1||/||T2|| : 3.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.953598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098471 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056704 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057937 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063669 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058867 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.064085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9328 % Double Excitation Contribution : 5.0672 % ||T1||/||T2|| : 4.3284 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 | 39 | | 0.956986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.051580 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065523 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.054851 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.067798 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 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= 0.632949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605513 16.476845 2 0.632989 17.224510 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.877061457803634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8981 % Double Excitation Contribution : 6.1019 % ||T1||/||T2|| : 3.9228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.933212 | | 7 5 | 2 1 | 67 | | -0.201165 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061248 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087754 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072260 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054434 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.058764 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193802 Printed all double excitations greater than 0.049404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1781 % Double Excitation Contribution : 5.8219 % ||T1||/||T2|| : 4.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.953823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.097208 | | 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.055996 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057456 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063350 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058341 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194091 Printed all double excitations greater than 0.048257 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605523 16.477126 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.904527326254851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9066 % Double Excitation Contribution : 6.0934 % ||T1||/||T2|| : 3.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.933262 | | 7 5 | 2 1 | 67 | | -0.201136 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061161 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087673 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072217 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054367 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.058706 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049370 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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= 0.803585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237587208 14.2521997839 2 0.6226198715 16.9423485404 3 0.7995053982 21.7556485695 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.986291865856714 @@ 3 2 -107.887430715107811 @@ 3 3 -107.710545188375491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.2119 % / 1.0101 % ||T1||/||T2|| : 8.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.913347 | | 7 5 | 2 1 | 67 | | -0.364917 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025372 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028272 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2332 % Double Excitation Contribution (+/-): 0.3894 % / 1.3774 % ||T1||/||T2|| : 7.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.971745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029604 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029487 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031685 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029425 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.032091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3733 % Double Excitation Contribution (+/-): 0.4070 % / 1.2198 % ||T1||/||T2|| : 7.7764 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 | 39 | | 0.959439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026005 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026909 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.027693 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.028981 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025509 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= 0.799505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523755 14.252087 2 0.622610 16.942078 3 0.799499 21.755485 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.710551211406127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.2119 % / 1.0101 % ||T1||/||T2|| : 8.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.913347 | | 7 5 | 2 1 | 67 | | -0.364917 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025372 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028272 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2332 % Double Excitation Contribution (+/-): 0.3894 % / 1.3774 % ||T1||/||T2|| : 7.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.971745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029604 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029487 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031685 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029425 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.032091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3733 % Double Excitation Contribution (+/-): 0.4070 % / 1.2198 % ||T1||/||T2|| : 7.7764 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 | 39 | | 0.959440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026005 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026909 | | 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.027693 | | 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.028981 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025509 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= 0.622610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523798 14.253272 2 0.622622 16.942410 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.887428451637518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.2102 % / 1.0006 % ||T1||/||T2|| : 9.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.913457 | | 7 5 | 2 1 | 67 | | -0.364695 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025264 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026189 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028049 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2572 % Double Excitation Contribution (+/-): 0.3839 % / 1.3588 % ||T1||/||T2|| : 7.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.971824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033753 | | 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029261 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029242 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031535 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029171 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026403 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523818 14.253814 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.986232560540969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7947 % Double Excitation Contribution (+/-): 0.2093 % / 0.9960 % ||T1||/||T2|| : 9.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.913525 | | 7 5 | 2 1 | 67 | | -0.364588 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025212 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026071 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.027944 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021957 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 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= 0.999635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8247293079 22.4420260668 2 0.8286132851 22.5477144635 3 0.9943096675 27.0565423852 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.685321278706397 @@ 4 2 -107.681437301474986 @@ 4 3 -107.515740919149223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1055 % Double Excitation Contribution : 4.8945 % ||T1||/||T2|| : 4.4081 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 | 32 | | 0.685274 | | 3 2 | 1 1 | 17 | | 0.685274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045909 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.050530 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.050530 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0265 % Double Excitation Contribution : 4.9735 % ||T1||/||T2|| : 4.3711 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 | 32 | | -0.685410 | | 3 2 | 1 1 | 17 | | 0.685410 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049807 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5405 % Double Excitation Contribution : 12.4595 % ||T1||/||T2|| : 2.6507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.932972 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.111441 | | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.071787 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.174641 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.093492 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.093492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.187126 Printed all double excitations greater than 0.070596 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= 0.994310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824735 22.442172 2 0.828619 22.547874 3 0.994317 27.056754 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.515733131945638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1075 % Double Excitation Contribution : 4.8925 % ||T1||/||T2|| : 4.4090 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 | 32 | | 0.685281 | | 3 2 | 1 1 | 17 | | 0.685281 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045895 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.050513 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.050513 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0286 % Double Excitation Contribution : 4.9714 % ||T1||/||T2|| : 4.3721 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 | 32 | | -0.685418 | | 3 2 | 1 1 | 17 | | 0.685418 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049789 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5405 % Double Excitation Contribution : 12.4595 % ||T1||/||T2|| : 2.6507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.932972 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.111440 | | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.071788 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.174642 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.093492 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.093492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.187126 Printed all double excitations greater than 0.070596 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= 0.828619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824882 22.446185 2 0.828769 22.551944 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= 0.828769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824882 22.446185 2 0.828769 22.551943 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.681281887559706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1762 % Double Excitation Contribution : 4.8238 % ||T1||/||T2|| : 4.4419 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 | 32 | | 0.685528 | | 3 2 | 1 1 | 17 | | 0.685528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045487 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049866 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049866 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1006 % Double Excitation Contribution : 4.8994 % ||T1||/||T2|| : 4.4058 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 | 32 | | -0.685678 | | 3 2 | 1 1 | 17 | | 0.685678 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049158 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044269 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824887 22.446311 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.685163800073980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1775 % Double Excitation Contribution : 4.8225 % ||T1||/||T2|| : 4.4425 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 | 32 | | 0.685533 | | 3 2 | 1 1 | 17 | | 0.685533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045480 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049860 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049860 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043920 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 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= 0.987617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8165557615 22.2196125554 2 0.8298428210 22.5811718366 3 0.9861292163 26.8339409844 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.693494825103741 @@ 4 2 -107.680207765599590 @@ 4 3 -107.523921370356462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4718 % Double Excitation Contribution (+/-): 0.3666 % / 1.1617 % ||T1||/||T2|| : 8.0272 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 | 32 | | 0.695045 | | 3 2 | 1 1 | 17 | | 0.695045 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025791 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3563 % Double Excitation Contribution (+/-): 0.3812 % / 1.2625 % ||T1||/||T2|| : 7.7356 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 | 32 | | -0.697404 | | 3 2 | 1 1 | 17 | | 0.697404 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.026128 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2815 % Double Excitation Contribution (+/-): 0.3288 % / 1.3897 % ||T1||/||T2|| : 7.5624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.983358 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029600 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029557 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.032007 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029557 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.032007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026219 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= 0.986129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.816553 22.219546 2 0.829840 22.581104 3 0.986127 26.833872 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.523923903421021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4718 % Double Excitation Contribution (+/-): 0.3666 % / 1.1617 % ||T1||/||T2|| : 8.0272 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 | 32 | | 0.695045 | | 3 2 | 1 1 | 17 | | 0.695045 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025791 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3563 % Double Excitation Contribution (+/-): 0.3812 % / 1.2625 % ||T1||/||T2|| : 7.7356 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 | 32 | | -0.697404 | | 3 2 | 1 1 | 17 | | 0.697404 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.026128 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2815 % Double Excitation Contribution (+/-): 0.3288 % / 1.3897 % ||T1||/||T2|| : 7.5624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.983358 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029600 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029557 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.032007 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029557 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.032007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026219 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= 0.829840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.816668 22.222663 2 0.829981 22.584932 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= 0.829981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.816668 22.222669 2 0.829981 22.584937 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.680069385409951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4941 % Double Excitation Contribution (+/-): 0.3606 % / 1.1453 % ||T1||/||T2|| : 8.0874 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 | 32 | | 0.695120 | | 3 2 | 1 1 | 17 | | 0.695120 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025480 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3809 % Double Excitation Contribution (+/-): 0.3750 % / 1.2442 % ||T1||/||T2|| : 7.7949 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 | 32 | | -0.697493 | | 3 2 | 1 1 | 17 | | 0.697493 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025809 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.816668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.816678 22.222944 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.693372397749769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4957 % Double Excitation Contribution (+/-): 0.3602 % / 1.1441 % ||T1||/||T2|| : 8.0917 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 | 32 | | 0.695125 | | 3 2 | 1 1 | 17 | | 0.695125 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025462 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024530 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 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= 0.728272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6095675664 16.5871772501 2 0.6384028852 17.3718261904 3 0.7271197045 19.7859336465 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.900483020258079 @@ 5 2 -107.871647701399624 @@ 5 3 -107.782930882090227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4002 % Double Excitation Contribution : 5.5998 % ||T1||/||T2|| : 4.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.726835 | | 5 1 | 1 2 | 29 | | 0.602637 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060084 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073166 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067824 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.092303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1800 % Double Excitation Contribution : 6.8200 % ||T1||/||T2|| : 3.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.590746 | | 1 5 | 2 1 | 90 | | 0.297130 | | 5 1 | 1 2 | 29 | | 0.694964 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065951 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053306 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053306 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.076304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193060 Printed all double excitations greater than 0.052230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8051 % Double Excitation Contribution : 6.1949 % ||T1||/||T2|| : 3.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.911411 | | 5 1 | 1 2 | 29 | | -0.246381 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.063312 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.059442 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.059442 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.063312 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.082623 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055225 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.070517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193706 Printed all double excitations greater than 0.049779 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= 0.727120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609567 16.587175 2 0.638402 17.371807 3 0.727119 19.785915 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.782931579494843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4002 % Double Excitation Contribution : 5.5998 % ||T1||/||T2|| : 4.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.726832 | | 5 1 | 1 2 | 29 | | 0.602641 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060085 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073166 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067824 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.092303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1800 % Double Excitation Contribution : 6.8200 % ||T1||/||T2|| : 3.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.590749 | | 1 5 | 2 1 | 90 | | 0.297128 | | 5 1 | 1 2 | 29 | | 0.694962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065951 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053306 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053306 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.076305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193060 Printed all double excitations greater than 0.052230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8051 % Double Excitation Contribution : 6.1949 % ||T1||/||T2|| : 3.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 90 | | 0.911411 | | 5 1 | 1 2 | 29 | | -0.246379 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.063312 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.059442 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.059442 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.063312 | | 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.082623 | | 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055225 | | 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.070517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193706 Printed all double excitations greater than 0.049779 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= 0.638402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609600 16.588066 2 0.638437 17.372751 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.871613730925063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4320 % Double Excitation Contribution : 5.5680 % ||T1||/||T2|| : 4.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.726906 | | 5 1 | 1 2 | 29 | | 0.602851 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059864 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.072869 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067619 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194352 Printed all double excitations greater than 0.047193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2313 % Double Excitation Contribution : 6.7687 % ||T1||/||T2|| : 3.7113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.590936 | | 1 5 | 2 1 | 90 | | 0.297201 | | 5 1 | 1 2 | 29 | | 0.695148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065569 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053158 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053158 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.075742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193113 Printed all double excitations greater than 0.052034 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609612 16.588397 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.900438192621039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4413 % Double Excitation Contribution : 5.5587 % ||T1||/||T2|| : 4.1219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.726947 | | 5 1 | 1 2 | 29 | | 0.602892 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059795 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.072777 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067562 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194362 Printed all double excitations greater than 0.047154 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 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= 0.686223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5685139590 15.4700517679 2 0.6346178429 17.2688299493 3 0.6852038289 18.6453446503 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.941536627587240 @@ 5 2 -107.875432743730997 @@ 5 3 -107.824846757717324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9753 % Double Excitation Contribution (+/-): 0.2047 % / 0.8201 % ||T1||/||T2|| : 9.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.763095 | | 5 1 | 1 2 | 29 | | 0.597719 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004374 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011784 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008397 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006748 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010584 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008310 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004291 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008468 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006626 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015282 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004226 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012524 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013243 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007925 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013243 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007925 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006085 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010103 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012978 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005170 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006712 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009822 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019506 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004406 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007094 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004846 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008628 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016540 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005170 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008628 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016540 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006712 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009822 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019506 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004406 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007094 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004846 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010103 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012978 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013799 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008503 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013799 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008503 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006438 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010070 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008353 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010809 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004308 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005403 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007445 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006508 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005549 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011870 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012105 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004304 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005526 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008240 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005961 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008066 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004162 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012460 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011574 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009752 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006085 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009787 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013308 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005096 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007156 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005435 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009076 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006933 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005514 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004068 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006219 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010229 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004522 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005435 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012460 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011574 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004162 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013308 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005096 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007156 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009752 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006085 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009787 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009076 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006933 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005514 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005435 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004068 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006219 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010229 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004522 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005435 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004522 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9562 % Double Excitation Contribution (+/-): 0.4256 % / 1.6182 % ||T1||/||T2|| : 6.9231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.587182 | | 1 5 | 2 1 | 90 | | 0.362424 | | 5 1 | 1 2 | 29 | | 0.699352 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035444 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1669 % Double Excitation Contribution (+/-): 0.2168 % / 0.6164 % ||T1||/||T2|| : 10.9102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.618755 | | 6 2 | 2 1 | 58 | | 0.314393 | | 7 3 | 1 1 | 73 | | -0.618755 | | 7 3 | 2 1 | 74 | | 0.314393 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012925 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008986 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010192 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007591 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010674 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.008294 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005289 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004618 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003682 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004425 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007749 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012958 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006681 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006242 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.004513 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.006106 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.006052 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.007002 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.004210 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004618 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003682 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007749 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012958 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006681 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006242 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.004513 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.006106 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.006052 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.007002 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.004210 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004425 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010357 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.010192 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008093 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007591 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.004150 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004447 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012925 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008986 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010674 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.008294 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005289 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004682 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007854 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007854 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005686 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004820 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007430 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006585 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007430 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006585 | | 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003843 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004682 | | 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003843 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005679 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004764 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.007298 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004861 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005794 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005686 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006758 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005561 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005982 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006828 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005266 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004723 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007349 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005606 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003753 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003845 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004727 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004127 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007349 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005606 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004127 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005463 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007430 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006585 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004682 | | 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003843 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004861 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007854 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005794 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005686 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004820 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004682 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005679 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007430 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006585 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004764 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.007298 | | 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003843 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007854 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005686 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007349 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005606 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004127 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005463 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006828 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005266 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004723 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007349 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005606 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003753 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003845 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004727 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004127 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006758 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005561 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005982 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010357 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008093 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004447 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.004150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.003651 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= 0.685204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568513 15.470019 2 0.634615 17.268752 3 0.685203 18.645333 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.824847185246739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9753 % Double Excitation Contribution (+/-): 0.2047 % / 0.8201 % ||T1||/||T2|| : 9.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.763094 | | 5 1 | 1 2 | 29 | | 0.597720 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004374 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011785 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008397 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006748 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010584 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008310 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004291 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008468 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006626 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015282 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004226 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012524 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013243 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007925 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013243 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007925 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006085 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010104 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012978 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005170 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006712 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009822 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019506 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004406 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007094 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004846 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008628 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016540 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005170 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008628 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016540 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006712 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009822 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019506 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004406 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007094 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004846 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010104 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012978 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013799 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008503 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013799 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008503 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006438 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010070 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008353 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010809 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004308 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005403 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007445 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006508 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005549 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011870 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012105 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004303 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005526 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008240 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005961 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008066 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004162 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012460 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011574 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009752 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006085 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009787 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013308 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005096 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007156 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005435 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009076 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006933 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005514 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004068 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006219 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010229 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004522 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005435 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012460 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011574 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004162 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013308 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005096 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007156 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009752 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006085 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009787 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009076 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006933 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005514 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005435 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004068 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006219 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010229 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004522 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005435 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004522 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9562 % Double Excitation Contribution (+/-): 0.4256 % / 1.6182 % ||T1||/||T2|| : 6.9231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.587184 | | 1 5 | 2 1 | 90 | | 0.362424 | | 5 1 | 1 2 | 29 | | 0.699351 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035444 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1669 % Double Excitation Contribution (+/-): 0.2168 % / 0.6164 % ||T1||/||T2|| : 10.9102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.618755 | | 6 2 | 2 1 | 58 | | 0.314393 | | 7 3 | 1 1 | 73 | | -0.618755 | | 7 3 | 2 1 | 74 | | 0.314393 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012925 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008986 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010192 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007591 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010674 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.008294 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005289 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004618 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003682 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004425 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007749 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012958 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006681 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006242 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.004513 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.006106 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.006052 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.007002 | | 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.004210 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004618 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003682 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007749 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012958 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006681 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006242 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.004513 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.006106 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.006052 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.007002 | | 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.004210 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004425 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010357 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.010192 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008093 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007591 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.004150 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004447 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012925 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008986 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010674 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.008294 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005289 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004682 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007854 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007854 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005686 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004820 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007430 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006585 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007430 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006585 | | 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003843 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004682 | | 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003843 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005679 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004764 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.007298 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004861 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005794 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005686 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006758 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005561 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005982 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006828 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005266 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004723 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007349 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005606 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003753 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003845 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004727 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004127 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007349 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005606 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004127 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005463 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007430 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006585 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004682 | | 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003843 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004861 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007854 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005794 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005686 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004820 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004682 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005679 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007430 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006585 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004764 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.007298 | | 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003843 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007854 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005686 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007349 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005606 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004127 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005463 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006828 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005266 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004723 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007349 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005606 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003753 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003845 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004727 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004127 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006758 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005561 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005982 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010357 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008093 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004447 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.004150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.003651 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= 0.634615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568508 15.469882 2 0.634622 17.268931 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.875429015229386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9779 % Double Excitation Contribution (+/-): 0.2040 % / 0.8181 % ||T1||/||T2|| : 9.8404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.763065 | | 5 1 | 1 2 | 29 | | 0.597794 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004369 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011752 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008383 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006737 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010573 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008305 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004281 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008460 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006623 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015234 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004212 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012515 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013209 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007917 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013209 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007917 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006082 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010091 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012970 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005305 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005166 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006709 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009813 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019486 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004404 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007092 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004845 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008613 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016513 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005166 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008613 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016513 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006709 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009813 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019486 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004404 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007092 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004845 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010091 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012970 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005305 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013771 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008497 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013771 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008497 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006419 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010053 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008345 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010802 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004300 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005397 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007441 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006507 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005547 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011842 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012095 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004291 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005516 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008228 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005952 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008057 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004160 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012441 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011564 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009739 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006082 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009780 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013270 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005089 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007149 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005426 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009059 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006926 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005503 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004060 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006213 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010205 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004514 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005426 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012441 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011564 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004160 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013270 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005089 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007149 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009739 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006082 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009780 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009059 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006926 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005503 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005426 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004060 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006213 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010205 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004514 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005426 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004514 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.004044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9646 % Double Excitation Contribution (+/-): 0.4237 % / 1.6117 % ||T1||/||T2|| : 6.9377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.587296 | | 1 5 | 2 1 | 90 | | 0.362389 | | 5 1 | 1 2 | 29 | | 0.699339 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035305 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028533 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568506 15.469835 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.941544580446035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9816 % Double Excitation Contribution (+/-): 0.2032 % / 0.8152 % ||T1||/||T2|| : 9.8585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.763070 | | 5 1 | 1 2 | 29 | | 0.597834 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004364 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011700 | | 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008363 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006720 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010559 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008300 | | 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 | | 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004272 | | 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008452 | | 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006622 | | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015158 | | 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004192 | | 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012502 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013159 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007907 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013159 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007907 | | 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006078 | | 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004875 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010069 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012954 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 | | 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005163 | | 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006705 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009801 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019459 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004404 | | 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007090 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004844 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008592 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016473 | | 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005163 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008592 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016473 | | 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006705 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009801 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019459 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004404 | | 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007090 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004844 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010069 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012954 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013734 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008490 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013734 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008490 | | 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006389 | | 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010031 | | 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008334 | | 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010794 | | 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004285 | | 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005389 | | 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007438 | | 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006507 | | 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005546 | | 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011794 | | 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012083 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004271 | | 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005500 | | 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008217 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005942 | | 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008051 | | 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004157 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012411 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011546 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009718 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006075 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009767 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013214 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005079 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007138 | | 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005417 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009034 | | 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006914 | | 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005487 | | 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004052 | | 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006207 | | 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010172 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004504 | | 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005417 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012411 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011546 | | 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004157 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013214 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005079 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007138 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009718 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006075 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009767 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009034 | | 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006914 | | 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005487 | | 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005417 | | 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004052 | | 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006207 | | 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010172 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004504 | | 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005417 | | 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004504 | | 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.004037 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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= 0.845305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5708403716 15.5333566735 2 0.6353131966 17.2877514871 3 0.8401634750 22.8620111167 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.939210215040845 @@ 6 2 -107.874737389988454 @@ 6 3 -107.669887111642069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0754 % Double Excitation Contribution : 5.9246 % ||T1||/||T2|| : 3.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.219685 | | 6 1 | 1 2 | 17 | | 0.903145 | | 6 1 | 2 2 | 18 | | -0.264060 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080783 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052971 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067897 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.058001 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.059454 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193985 Printed all double excitations greater than 0.048681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4082 % Double Excitation Contribution : 5.5918 % ||T1||/||T2|| : 4.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.939304 | | 6 1 | 1 2 | 17 | | -0.196686 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.062217 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.057044 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.063011 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.058178 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.059387 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.074978 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.056582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4705 % Double Excitation Contribution : 5.5295 % ||T1||/||T2|| : 4.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.960895 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053454 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.078887 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.051572 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047598 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.069603 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047030 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= 0.840163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570839 15.533311 2 0.635311 17.287686 3 0.840163 22.862007 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.669887254767019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0754 % Double Excitation Contribution : 5.9246 % ||T1||/||T2|| : 3.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.219688 | | 6 1 | 1 2 | 17 | | 0.903144 | | 6 1 | 2 2 | 18 | | -0.264060 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080783 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052971 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067897 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.058001 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.059454 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193985 Printed all double excitations greater than 0.048681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4082 % Double Excitation Contribution : 5.5918 % ||T1||/||T2|| : 4.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.939304 | | 6 1 | 1 2 | 17 | | -0.196684 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.062217 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.057044 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.063011 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.058178 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.059387 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.074978 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.056582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4705 % Double Excitation Contribution : 5.5295 % ||T1||/||T2|| : 4.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.960895 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053454 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.078887 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.051572 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047598 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.069603 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047030 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= 0.635311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570886 15.534596 2 0.635331 17.288224 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.874720013060994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1485 % Double Excitation Contribution : 5.8515 % ||T1||/||T2|| : 4.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.220072 | | 6 1 | 1 2 | 17 | | 0.903471 | | 6 1 | 2 2 | 18 | | -0.263997 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080093 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052464 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067551 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.057683 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.058917 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4935 % Double Excitation Contribution : 5.5065 % ||T1||/||T2|| : 4.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.939721 | | 6 1 | 1 2 | 17 | | -0.196856 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.061843 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.056458 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.062612 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.057542 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058682 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.073907 | | 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.055938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194416 Printed all double excitations greater than 0.046932 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570902 15.535025 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.939148912887575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1689 % Double Excitation Contribution : 5.8311 % ||T1||/||T2|| : 4.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.220121 | | 6 1 | 1 2 | 17 | | 0.903570 | | 6 1 | 2 2 | 18 | | -0.263995 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.079904 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052330 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067455 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.057594 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.058759 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048295 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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= 0.837668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5244118333 14.2699718798 2 0.6290670467 17.1177851006 3 0.8332152726 22.6729409115 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.985638753330420 @@ 6 2 -107.880983539954030 @@ 6 3 -107.676835314046500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.2586 % / 1.0279 % ||T1||/||T2|| : 8.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.913104 | | 6 1 | 2 2 | 18 | | -0.365582 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028473 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024914 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030627 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023766 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.025010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3621 % Double Excitation Contribution (+/-): 0.2675 % / 1.3704 % ||T1||/||T2|| : 7.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.976515 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032028 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029733 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032261 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029551 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.044356 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2402 % Double Excitation Contribution (+/-): 0.4396 % / 1.3202 % ||T1||/||T2|| : 7.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.952297 | | 6 1 | 2 2 | 18 | | -0.205127 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.030019 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031901 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.029429 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.035329 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026532 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= 0.833215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524406 14.269819 2 0.629058 17.117529 3 0.833207 22.672712 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.676843743351625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.2586 % / 1.0279 % ||T1||/||T2|| : 8.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.913104 | | 6 1 | 2 2 | 18 | | -0.365581 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028473 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024914 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030627 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023766 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.025010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3621 % Double Excitation Contribution (+/-): 0.2675 % / 1.3704 % ||T1||/||T2|| : 7.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.976514 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032028 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029733 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032261 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029551 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.044356 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2402 % Double Excitation Contribution (+/-): 0.4396 % / 1.3202 % ||T1||/||T2|| : 7.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.952297 | | 6 1 | 2 2 | 18 | | -0.205130 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.030019 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031901 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.029429 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.035329 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026532 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= 0.629058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524458 14.271230 2 0.629053 17.117400 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.880997679705715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7281 % Double Excitation Contribution (+/-): 0.2558 % / 1.0162 % ||T1||/||T2|| : 8.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.913234 | | 6 1 | 2 2 | 18 | | -0.365375 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028229 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024798 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030473 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023537 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.024654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3864 % Double Excitation Contribution (+/-): 0.2637 % / 1.3499 % ||T1||/||T2|| : 7.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.976591 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.031840 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029433 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032061 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029237 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043771 | | 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025405 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524483 14.271901 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.985567860690509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7345 % Double Excitation Contribution (+/-): 0.2545 % / 1.0110 % ||T1||/||T2|| : 8.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.913299 | | 6 1 | 2 2 | 18 | | -0.365295 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028122 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024745 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030404 | | 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023442 | | 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.024497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022499 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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= 0.845305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5708403716 15.5333566735 2 0.6353131966 17.2877514871 3 0.8401634750 22.8620111167 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.939210215040831 @@ 7 2 -107.874737389988383 @@ 7 3 -107.669887111641927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0754 % Double Excitation Contribution : 5.9246 % ||T1||/||T2|| : 3.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.219685 | | 7 1 | 1 2 | 17 | | 0.903145 | | 7 1 | 2 2 | 18 | | -0.264060 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052971 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080783 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.059454 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.058001 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067897 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193985 Printed all double excitations greater than 0.048681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4082 % Double Excitation Contribution : 5.5918 % ||T1||/||T2|| : 4.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.939304 | | 7 1 | 1 2 | 17 | | -0.196686 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.063011 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.059387 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.058178 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.062217 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.057044 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.074978 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.056582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4705 % Double Excitation Contribution : 5.5295 % ||T1||/||T2|| : 4.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.960895 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047598 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.069603 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.051572 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053454 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061117 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.078887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047030 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= 0.840163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570839 15.533311 2 0.635311 17.287686 3 0.840163 22.862007 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.669887254766920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0754 % Double Excitation Contribution : 5.9246 % ||T1||/||T2|| : 3.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.219688 | | 7 1 | 1 2 | 17 | | 0.903144 | | 7 1 | 2 2 | 18 | | -0.264060 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052971 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080783 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.059454 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.058001 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067897 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193985 Printed all double excitations greater than 0.048681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4082 % Double Excitation Contribution : 5.5918 % ||T1||/||T2|| : 4.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.939304 | | 7 1 | 1 2 | 17 | | -0.196684 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.063011 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.059387 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.058178 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.062217 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.057044 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.074978 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.056582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4705 % Double Excitation Contribution : 5.5295 % ||T1||/||T2|| : 4.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.960895 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047598 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.069603 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.051572 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053454 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061117 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.078887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047030 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= 0.635311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570886 15.534596 2 0.635331 17.288224 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.874720013060923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1485 % Double Excitation Contribution : 5.8515 % ||T1||/||T2|| : 4.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.220072 | | 7 1 | 1 2 | 17 | | 0.903471 | | 7 1 | 2 2 | 18 | | -0.263997 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052464 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080093 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.058917 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.057683 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067551 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4935 % Double Excitation Contribution : 5.5065 % ||T1||/||T2|| : 4.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.939721 | | 7 1 | 1 2 | 17 | | -0.196856 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.062612 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058682 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.057542 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.061843 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.056458 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.073907 | | 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.055938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194416 Printed all double excitations greater than 0.046932 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570902 15.535025 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.939148912887561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1689 % Double Excitation Contribution : 5.8311 % ||T1||/||T2|| : 4.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.220121 | | 7 1 | 1 2 | 17 | | 0.903570 | | 7 1 | 2 2 | 18 | | -0.263995 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052330 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.079904 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.058759 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.057594 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067455 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048295 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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= 0.837668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5244118333 14.2699718798 2 0.6290670467 17.1177851006 3 0.8332152726 22.6729409115 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.985638753330406 @@ 7 2 -107.880983539953959 @@ 7 3 -107.676835314046656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.2586 % / 1.0279 % ||T1||/||T2|| : 8.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.913104 | | 7 1 | 2 2 | 18 | | -0.365582 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028473 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023766 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030627 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024914 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3621 % Double Excitation Contribution (+/-): 0.2675 % / 1.3704 % ||T1||/||T2|| : 7.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.976515 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032261 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029551 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032028 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029733 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.044356 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2402 % Double Excitation Contribution (+/-): 0.4396 % / 1.3202 % ||T1||/||T2|| : 7.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.952297 | | 7 1 | 2 2 | 18 | | -0.205127 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031901 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.029429 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.035329 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030489 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.030019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026532 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= 0.833215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524406 14.269819 2 0.629058 17.117529 3 0.833207 22.672712 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.676843743351597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.2586 % / 1.0279 % ||T1||/||T2|| : 8.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.913104 | | 7 1 | 2 2 | 18 | | -0.365581 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028473 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023766 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030627 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024914 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3621 % Double Excitation Contribution (+/-): 0.2675 % / 1.3704 % ||T1||/||T2|| : 7.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.976514 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032261 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029551 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032028 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029733 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.044356 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2402 % Double Excitation Contribution (+/-): 0.4396 % / 1.3202 % ||T1||/||T2|| : 7.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.952297 | | 7 1 | 2 2 | 18 | | -0.205130 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031901 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.029429 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.035329 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030489 | | 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.030019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026532 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= 0.629058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524458 14.271230 2 0.629053 17.117400 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.880997679705644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7281 % Double Excitation Contribution (+/-): 0.2558 % / 1.0162 % ||T1||/||T2|| : 8.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.913234 | | 7 1 | 2 2 | 18 | | -0.365375 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028229 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023537 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030473 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024798 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.024654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3864 % Double Excitation Contribution (+/-): 0.2637 % / 1.3499 % ||T1||/||T2|| : 7.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.976591 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032061 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029237 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.031840 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029433 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043771 | | 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025405 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524483 14.271901 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.985567860690509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7345 % Double Excitation Contribution (+/-): 0.2545 % / 1.0110 % ||T1||/||T2|| : 8.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.913299 | | 7 1 | 2 2 | 18 | | -0.365295 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028122 | | 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023442 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030404 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024745 | | 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.024497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022499 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 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= 1.000324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7447529897 20.2657597439 2 0.7478798699 20.3508464814 3 0.9994155395 27.1954802301 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.765297596931390 @@ 8 2 -107.762170716766775 @@ 8 3 -107.510635047139374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7628 % Double Excitation Contribution : 3.2372 % ||T1||/||T2|| : 5.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.644415 | | 6 3 | 2 1 | 34 | | -0.257119 | | 7 2 | 1 1 | 17 | | -0.644415 | | 7 2 | 2 1 | 18 | | 0.257119 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008134 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008527 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012135 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008403 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009871 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011238 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008403 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009492 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008403 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009492 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009871 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008134 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008527 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012135 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011238 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008403 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015156 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013727 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008106 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016505 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010236 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015001 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015156 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013727 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008106 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015195 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009473 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016138 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016505 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010236 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015292 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010746 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015292 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010746 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009388 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007427 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009388 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007427 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008644 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007509 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008106 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016505 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016505 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010236 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.015001 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015156 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013727 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015195 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015156 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013727 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009473 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016138 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008106 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010236 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015292 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010746 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007427 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015292 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010746 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009388 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007427 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009388 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008644 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007509 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008134 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007868 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008527 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014129 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008403 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010351 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024370 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012646 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013752 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026058 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019120 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012135 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014217 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016529 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008403 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024960 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008336 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.020022 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009492 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009264 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009598 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007451 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012033 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.031049 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018109 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008134 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007868 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008527 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013752 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008403 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031049 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018109 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014129 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026058 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019120 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012135 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014217 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016529 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008403 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010351 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024960 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008336 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020022 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009492 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009264 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009598 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007451 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012033 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024370 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.007197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4778 % Double Excitation Contribution : 4.5222 % ||T1||/||T2|| : 4.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.646836 | | 6 3 | 2 1 | 34 | | -0.238983 | | 7 2 | 1 1 | 17 | | 0.646836 | | 7 2 | 2 1 | 18 | | -0.238983 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058794 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7177 % Double Excitation Contribution : 6.2823 % ||T1||/||T2|| : 3.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.963019 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.056757 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.061850 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.061850 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.057656 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.056757 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.064306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193616 Printed all double excitations greater than 0.050129 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= 0.999416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744753 20.265766 2 0.747881 20.350866 3 0.999416 27.195482 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.510634981685911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7628 % Double Excitation Contribution : 3.2372 % ||T1||/||T2|| : 5.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.644415 | | 6 3 | 2 1 | 34 | | -0.257119 | | 7 2 | 1 1 | 17 | | -0.644415 | | 7 2 | 2 1 | 18 | | 0.257119 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008134 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008527 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012135 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008403 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009871 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011238 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008403 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009492 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008403 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009492 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009871 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008134 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008527 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012135 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011238 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008403 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015156 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013727 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008106 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016505 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010236 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015001 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015156 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013727 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008106 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015195 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009473 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016138 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016505 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010236 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015292 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010746 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015292 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010746 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009388 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007427 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009388 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007427 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008644 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007509 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008106 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016505 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016505 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010236 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.015001 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015156 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013727 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015195 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015156 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013727 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009473 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016138 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008106 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010236 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015292 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010746 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007427 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015292 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010746 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009388 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007427 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009388 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008644 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007509 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008134 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007868 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008527 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014129 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008403 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010351 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024370 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012646 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013752 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026058 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019120 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012135 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014217 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016529 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008403 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024960 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008336 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.020022 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009492 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009264 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009598 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007451 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012033 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.031049 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018109 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008134 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007868 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008527 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013752 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008403 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031049 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018109 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014129 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026058 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019120 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012135 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014217 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016529 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008403 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010351 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024960 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008336 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020022 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009492 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009264 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009598 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007451 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012033 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024370 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.007197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4778 % Double Excitation Contribution : 4.5222 % ||T1||/||T2|| : 4.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.646836 | | 6 3 | 2 1 | 34 | | -0.238983 | | 7 2 | 1 1 | 17 | | 0.646836 | | 7 2 | 2 1 | 18 | | -0.238983 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058794 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7177 % Double Excitation Contribution : 6.2823 % ||T1||/||T2|| : 3.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.963019 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.056757 | | 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.061850 | | 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.061850 | | 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.057656 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.056757 | | 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.064306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193616 Printed all double excitations greater than 0.050129 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= 0.747881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744944 20.270964 2 0.748191 20.359313 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= 0.748191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744944 20.270962 2 0.748191 20.359307 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.761859796771120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8031 % Double Excitation Contribution : 3.1969 % ||T1||/||T2|| : 5.5028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.644595 | | 6 3 | 2 1 | 34 | | -0.257057 | | 7 2 | 1 1 | 17 | | -0.644595 | | 7 2 | 2 1 | 18 | | 0.257057 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008105 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008516 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012049 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008395 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009838 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011183 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008395 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009452 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008395 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009452 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009838 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008105 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008516 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012049 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011183 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008395 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015094 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013715 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008088 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016391 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010193 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014819 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015094 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013715 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008088 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015042 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009403 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016081 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016391 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010193 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015217 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010712 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015217 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010712 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009373 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007418 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009373 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007418 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008597 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007503 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008088 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016391 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016391 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010193 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.014819 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015094 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013715 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015042 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015094 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013715 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009403 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016081 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008088 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010193 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015217 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010712 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007418 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015217 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010712 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009373 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007418 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009373 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008597 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007503 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008105 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007840 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008516 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014064 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008395 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010352 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023966 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012587 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013677 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.025544 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018774 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012049 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014113 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016445 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008395 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024487 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008249 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.019889 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009452 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009187 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009578 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007445 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012019 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.030610 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018026 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008105 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007840 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008516 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013677 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008395 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.030610 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018026 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014064 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.025544 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018774 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012049 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014113 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016445 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008395 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010352 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024487 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008249 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.019889 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009452 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009187 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009578 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007445 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012019 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023966 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.007152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5554 % Double Excitation Contribution : 4.4446 % ||T1||/||T2|| : 4.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.647145 | | 6 3 | 2 1 | 34 | | -0.238960 | | 7 2 | 1 1 | 17 | | 0.647145 | | 7 2 | 2 1 | 18 | | -0.238960 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.057734 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.057734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042165 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744945 20.270988 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.765105446134811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8031 % Double Excitation Contribution : 3.1969 % ||T1||/||T2|| : 5.5028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.644595 | | 6 3 | 2 1 | 34 | | -0.257057 | | 7 2 | 1 1 | 17 | | -0.644595 | | 7 2 | 2 1 | 18 | | 0.257057 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008105 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008516 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012049 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008395 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009838 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011183 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008395 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009452 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008395 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009452 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009838 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008105 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008516 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012049 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011183 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008395 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015094 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013715 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008088 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016391 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010193 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014819 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015094 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013715 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008088 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015042 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009403 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016081 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016391 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010193 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015217 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010712 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015217 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010712 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009373 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007418 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009373 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007418 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008597 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007503 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008088 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016391 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016391 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010193 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.014819 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015094 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013715 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015042 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015094 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013715 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009403 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016081 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008088 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010193 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015217 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010712 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007418 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015217 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010712 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009373 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007418 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009373 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008597 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007503 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008105 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007840 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008516 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014064 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008395 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010352 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023966 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012587 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013677 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.025544 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018774 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012049 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014113 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016445 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008395 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024487 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008249 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.019889 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009452 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009187 | | 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009578 | | 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007445 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012019 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.030610 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018026 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008105 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007840 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008516 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013677 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008395 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.030610 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018026 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014064 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.025544 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018774 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012049 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014113 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016445 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008395 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010352 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024487 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008249 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.019889 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009452 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009187 | | 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009578 | | 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007445 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012019 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023966 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.007152 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 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= 0.986842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7160432324 19.4845275071 2 0.7402895262 20.1443027237 3 0.9842053181 26.7815890515 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.794007354244258 @@ 8 2 -107.769761060428237 @@ 8 3 -107.525845268548565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1202 % Double Excitation Contribution (+/-): 0.1962 % / 0.6836 % ||T1||/||T2|| : 10.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.635088 | | 6 3 | 2 1 | 34 | | -0.290496 | | 7 2 | 1 1 | 17 | | 0.635088 | | 7 2 | 2 1 | 18 | | -0.290496 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004054 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004054 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008886 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007669 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007488 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006866 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004333 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005677 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004927 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005676 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007439 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004841 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007892 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007659 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004823 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008010 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004435 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004691 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007440 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005200 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004358 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003964 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003811 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007167 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005039 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004567 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003964 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007659 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004823 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005677 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004927 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005676 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007439 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007488 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006866 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004841 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007892 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004333 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007167 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005039 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007440 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005200 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004358 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003964 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003811 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004567 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008010 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004435 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004691 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003964 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004183 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004809 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003842 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004233 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007148 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004511 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011589 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006148 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006550 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.010127 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011909 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005907 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009052 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006056 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004439 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006836 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006567 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007730 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004262 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011567 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003940 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009450 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004878 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004504 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004635 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005817 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014806 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007723 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004183 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004809 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003842 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004233 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007669 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006550 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004262 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014806 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007723 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007148 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.010127 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011909 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005907 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009052 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006056 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004439 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006836 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006567 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007730 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004511 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011567 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003940 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009450 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004878 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004504 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004635 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005817 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008886 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011589 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.003752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5957 % Double Excitation Contribution (+/-): 0.2420 % / 1.1623 % ||T1||/||T2|| : 8.3793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.649006 | | 6 3 | 2 1 | 34 | | 0.262986 | | 7 2 | 1 1 | 17 | | 0.649006 | | 7 2 | 2 1 | 18 | | -0.262986 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030529 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9879 % Double Excitation Contribution (+/-): 0.2403 % / 2.7718 % ||T1||/||T2|| : 5.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.974195 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.038025 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.065440 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.038025 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.065440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034711 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= 0.984205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716042 19.484484 2 0.740289 20.144280 3 0.984202 26.781506 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.525848332124184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1202 % Double Excitation Contribution (+/-): 0.1962 % / 0.6836 % ||T1||/||T2|| : 10.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.635088 | | 6 3 | 2 1 | 34 | | -0.290496 | | 7 2 | 1 1 | 17 | | 0.635088 | | 7 2 | 2 1 | 18 | | -0.290496 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004054 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004054 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008886 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007669 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007488 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006866 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004333 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005677 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004927 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005676 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007439 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004841 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007892 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007659 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004823 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008010 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004435 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004691 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007440 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005200 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004358 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003964 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003811 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007167 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005039 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004567 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003964 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007659 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004823 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005677 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004927 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005676 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007439 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007488 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006866 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004841 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007892 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004333 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007167 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005039 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007440 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005200 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004358 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003964 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003811 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004567 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008010 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004435 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004691 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003964 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004183 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004809 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003842 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004233 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007148 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004511 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011589 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006148 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006550 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.010127 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011909 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005907 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009052 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006056 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004439 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006836 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006567 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007730 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004262 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011567 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003940 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009450 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004878 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004504 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004635 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005817 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014806 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007723 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004183 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004809 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003842 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004233 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007669 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006550 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004262 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014806 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007723 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007148 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.010127 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011909 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005907 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009052 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006056 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004439 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006836 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006567 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007730 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004511 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011567 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003940 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009450 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004878 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004504 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004635 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005817 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008886 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011589 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.003752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5957 % Double Excitation Contribution (+/-): 0.2420 % / 1.1623 % ||T1||/||T2|| : 8.3793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.649006 | | 6 3 | 2 1 | 34 | | 0.262986 | | 7 2 | 1 1 | 17 | | 0.649006 | | 7 2 | 2 1 | 18 | | -0.262986 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030529 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9879 % Double Excitation Contribution (+/-): 0.2403 % / 2.7718 % ||T1||/||T2|| : 5.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.974195 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.038025 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.065440 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.038025 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.065440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034711 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= 0.740289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716158 19.487658 2 0.740611 20.153044 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= 0.740611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716158 19.487662 2 0.740611 20.153046 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.769439762545971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1320 % Double Excitation Contribution (+/-): 0.1928 % / 0.6752 % ||T1||/||T2|| : 10.6867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.635145 | | 6 3 | 2 1 | 34 | | -0.290442 | | 7 2 | 1 1 | 17 | | 0.635145 | | 7 2 | 2 1 | 18 | | -0.290442 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004042 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004042 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008732 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007630 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007455 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006858 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004322 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003743 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005605 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004903 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005669 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007367 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004808 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007863 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007602 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004799 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007836 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004385 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004658 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007387 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005168 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004342 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003961 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003800 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007128 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005019 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004558 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003741 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003943 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007602 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004799 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005605 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004903 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005669 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007367 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007455 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006858 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004808 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007863 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004322 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003743 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007128 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005019 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003741 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007387 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005168 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004342 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003961 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003800 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004558 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007836 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004385 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004658 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003943 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004167 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004791 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003829 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004227 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007117 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004512 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011408 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006118 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006518 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009897 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011691 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005786 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008896 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006011 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004405 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006788 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006529 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007694 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004257 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011359 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003896 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009391 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004854 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004467 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004624 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005809 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014608 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007687 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004167 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004791 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003829 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004227 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007630 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006518 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004257 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014608 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007687 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007117 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009897 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011691 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005786 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008896 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006011 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004405 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006788 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006529 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007694 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004512 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011359 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003896 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009391 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004854 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004467 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004624 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005809 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008732 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011408 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.003727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6205 % Double Excitation Contribution (+/-): 0.2377 % / 1.1417 % ||T1||/||T2|| : 8.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.649134 | | 6 3 | 2 1 | 34 | | 0.262905 | | 7 2 | 1 1 | 17 | | 0.649134 | | 7 2 | 2 1 | 18 | | -0.262905 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.029977 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.029977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023490 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716172 19.488030 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.793878654190948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1329 % Double Excitation Contribution (+/-): 0.1925 % / 0.6746 % ||T1||/||T2|| : 10.6925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.635151 | | 6 3 | 2 1 | 34 | | -0.290433 | | 7 2 | 1 1 | 17 | | 0.635151 | | 7 2 | 2 1 | 18 | | -0.290433 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004040 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004040 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008720 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007624 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007451 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006858 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004322 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003742 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005601 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004900 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005669 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007363 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004806 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007861 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007599 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004799 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007827 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004385 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004658 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007382 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005167 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004341 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003959 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003800 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007124 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005019 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004558 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003741 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003942 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007599 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004799 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005601 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004900 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005669 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007363 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007451 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006858 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004806 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007861 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004322 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003742 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007124 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005019 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003741 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007382 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005167 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004341 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003959 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003800 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004558 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007827 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004385 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004658 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003942 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004165 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004787 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003826 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004226 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007113 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004512 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011393 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006114 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006513 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009885 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011676 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005779 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008887 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006010 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004401 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006784 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006525 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007690 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004256 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011347 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003892 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009386 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004852 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004460 | | 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004623 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005808 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014591 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007683 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004165 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004787 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003826 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004226 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007624 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006513 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004256 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014591 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007683 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007113 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009885 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011676 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005779 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008887 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006010 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004401 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006784 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006525 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007690 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004512 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011347 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003892 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009386 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004852 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004460 | | 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004623 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005808 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008720 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011393 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.003725 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.1504570805 Total MP2 energy: -108.4899414991 Total CC2 energy: -108.4913545120 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6368340 | 17.32914 | 139768.917 | 95.78 | | ^1Ag | 2 | 0.6461738 | 17.58328 | 141818.746 | 96.57 | | ^1Ag | 3 | 0.7267332 | 19.77542 | 159499.505 | 95.54 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5704579 | 15.52295 | 125201.044 | 99.27 | | ^3Ag | 2 | 0.6318962 | 17.19477 | 138685.187 | 98.52 | | ^3Ag | 3 | 0.7154753 | 19.46907 | 157028.684 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6095668 | 16.58716 | 133784.453 | 96.34 | | ^1B3u | 2 | 0.6346155 | 17.26877 | 139282.005 | 96.01 | | ^1B3u | 3 | 0.8163939 | 22.21521 | 179177.758 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5257808 | 14.30722 | 115395.542 | 99.19 | | ^3B3u | 2 | 0.6247431 | 17.00013 | 137115.268 | 98.76 | | ^3B3u | 3 | 0.8064537 | 21.94472 | 176996.134 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6095668 | 16.58716 | 133784.453 | 96.34 | | ^1B2u | 2 | 0.6346155 | 17.26877 | 139282.005 | 96.01 | | ^1B2u | 3 | 0.8163939 | 22.21521 | 179177.758 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5257808 | 14.30722 | 115395.542 | 99.19 | | ^3B2u | 2 | 0.6247431 | 17.00013 | 137115.268 | 98.76 | | ^3B2u | 3 | 0.8064537 | 21.94472 | 176996.134 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8326953 | 22.65879 | 182755.482 | 96.84 | | ^1B1g | 2 | 0.8371548 | 22.78014 | 183734.241 | 96.91 | | ^1B1g | 3 | 1.0079209 | 27.42692 | 221213.065 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8244158 | 22.43349 | 180938.349 | 99.00 | | ^3B1g | 2 | 0.8381873 | 22.80824 | 183960.845 | 98.92 | | ^3B1g | 3 | 0.9928886 | 27.01787 | 217913.863 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6128066 | 16.67532 | 134495.497 | 96.36 | | ^1B1u | 2 | 0.6371417 | 17.33751 | 139836.442 | 95.33 | | ^1B1u | 3 | 0.7258714 | 19.75196 | 159310.349 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5708470 | 15.53354 | 125286.436 | 99.30 | | ^3B1u | 2 | 0.6336153 | 17.24155 | 139062.489 | 98.47 | | ^3B1u | 3 | 0.6913258 | 18.81193 | 151728.464 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5743478 | 15.62880 | 126054.773 | 96.25 | | ^1B2g | 2 | 0.6362204 | 17.31244 | 139634.245 | 96.39 | | ^1B2g | 3 | 0.8455576 | 23.00879 | 185578.437 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5271618 | 14.34480 | 115698.651 | 99.11 | | ^3B2g | 2 | 0.6308967 | 17.16757 | 138465.823 | 98.90 | | ^3B2g | 3 | 0.8377117 | 22.79530 | 183856.470 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5743478 | 15.62880 | 126054.773 | 96.25 | | ^1B3g | 2 | 0.6362204 | 17.31244 | 139634.245 | 96.39 | | ^1B3g | 3 | 0.8455576 | 23.00879 | 185578.437 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5271618 | 14.34480 | 115698.651 | 99.11 | | ^3B3g | 2 | 0.6308967 | 17.16757 | 138465.823 | 98.90 | | ^3B3g | 3 | 0.8377117 | 22.79530 | 183856.470 | 98.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7509706 | 20.43495 | 164818.997 | 97.75 | | ^1Au | 2 | 0.7578015 | 20.62083 | 166318.199 | 97.46 | | ^1Au | 3 | 1.0060785 | 27.37679 | 220808.700 | 96.63 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7214320 | 19.63116 | 158336.011 | 99.36 | | ^3Au | 2 | 0.7513161 | 20.44435 | 164894.831 | 99.18 | | ^3Au | 3 | 0.9945023 | 27.06178 | 218268.028 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.8545204623 2 ^1Ag -107.8451807541 3 ^1Ag -107.7646212880 1 ^3Ag -107.9208965757 2 ^3Ag -107.8594582992 3 ^3Ag -107.7758791783 1 ^1B3u -107.8817876890 2 ^1B3u -107.8567389948 3 ^1B3u -107.6749605677 1 ^3B3u -107.9655737295 2 ^3B3u -107.8666113785 3 ^3B3u -107.6849007804 1 ^1B2u -107.8817876890 2 ^1B2u -107.8567389948 3 ^1B2u -107.6749605677 1 ^3B2u -107.9655737295 2 ^3B2u -107.8666113785 3 ^3B2u -107.6849007804 1 ^1B1g -107.6586592575 2 ^1B1g -107.6541997061 3 ^1B1g -107.4834336140 1 ^3B1g -107.6669387270 2 ^3B1g -107.6531672221 3 ^3B1g -107.4984658857 1 ^1B1u -107.8785479325 2 ^1B1u -107.8542127964 3 ^1B1u -107.7654831465 1 ^3B1u -107.9205075025 2 ^3B1u -107.8577391852 3 ^3B1u -107.8000287561 1 ^1B2g -107.9170066987 2 ^1B2g -107.8551340750 3 ^1B2g -107.6457969312 1 ^3B2g -107.9641926644 2 ^3B2g -107.8604577953 3 ^3B2g -107.6536427898 1 ^1B3g -107.9170066987 2 ^1B3g -107.8551340750 3 ^1B3g -107.6457969312 1 ^3B3g -107.9641926644 2 ^3B3g -107.8604577953 3 ^3B3g -107.6536427898 1 ^1Au -107.7403838995 2 ^1Au -107.7335530317 3 ^1Au -107.4852760385 1 ^3Au -107.7699225570 2 ^3Au -107.7400383741 3 ^3Au -107.4968521939 Total SCF energy: -108.1504570805 Total RSTAR energy: -108.4913545120 Total CCSD energy: -108.4989604209 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6401495 | 17.41935 | 140496.575 | 95.22 | | ^1Ag | 2 | 0.6450840 | 17.55363 | 141579.566 | 95.74 | | ^1Ag | 3 | 0.7301258 | 19.86773 | 160244.080 | 95.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5688756 | 15.47989 | 124853.767 | 99.12 | | ^3Ag | 2 | 0.6345433 | 17.26680 | 139266.145 | 98.47 | | ^3Ag | 3 | 0.7192899 | 19.57287 | 157865.878 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6064416 | 16.50212 | 133098.544 | 95.03 | | ^1B3u | 2 | 0.6349937 | 17.27906 | 139365.014 | 95.39 | | ^1B3u | 3 | 0.8138503 | 22.14599 | 178619.488 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5236563 | 14.24941 | 114929.272 | 98.99 | | ^3B3u | 2 | 0.6240326 | 16.98079 | 136959.321 | 98.62 | | ^3B3u | 3 | 0.8035850 | 21.86666 | 176366.516 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6064416 | 16.50212 | 133098.544 | 95.03 | | ^1B2u | 2 | 0.6349937 | 17.27906 | 139365.014 | 95.39 | | ^1B2u | 3 | 0.8138503 | 22.14599 | 178619.488 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5236563 | 14.24941 | 114929.272 | 98.99 | | ^3B2u | 2 | 0.6240326 | 16.98079 | 136959.321 | 98.62 | | ^3B2u | 3 | 0.8035850 | 21.86666 | 176366.516 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8291253 | 22.56165 | 181971.963 | 96.20 | | ^1B1g | 2 | 0.8330663 | 22.66889 | 182836.920 | 96.17 | | ^1B1g | 3 | 0.9996353 | 27.20146 | 219394.592 | 93.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8204406 | 22.32532 | 180065.887 | 98.84 | | ^3B1g | 2 | 0.8341560 | 22.69854 | 183076.077 | 98.76 | | ^3B1g | 3 | 0.9876171 | 26.87443 | 216756.888 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6112948 | 16.63418 | 134163.699 | 95.38 | | ^1B1u | 2 | 0.6407278 | 17.43509 | 140623.491 | 94.76 | | ^1B1u | 3 | 0.7282720 | 19.81729 | 159837.221 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5690412 | 15.48440 | 124890.114 | 99.16 | | ^3B1u | 2 | 0.6362204 | 17.31244 | 139634.229 | 98.43 | | ^3B1u | 3 | 0.6862234 | 18.67309 | 150608.617 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5723206 | 15.57364 | 125609.855 | 95.21 | | ^1B2g | 2 | 0.6358162 | 17.30144 | 139545.517 | 95.57 | | ^1B2g | 3 | 0.8453046 | 23.00191 | 185522.904 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5255632 | 14.30130 | 115347.785 | 98.95 | | ^3B2g | 2 | 0.6291488 | 17.12001 | 138082.193 | 98.70 | | ^3B2g | 3 | 0.8376677 | 22.79410 | 183846.806 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5723206 | 15.57364 | 125609.855 | 95.21 | | ^1B3g | 2 | 0.6358162 | 17.30144 | 139545.517 | 95.57 | | ^1B3g | 3 | 0.8453046 | 23.00191 | 185522.904 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5255632 | 14.30130 | 115347.785 | 98.95 | | ^3B3g | 2 | 0.6291488 | 17.12001 | 138082.193 | 98.70 | | ^3B3g | 3 | 0.8376677 | 22.79410 | 183846.806 | 98.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7475795 | 20.34267 | 164074.732 | 97.28 | | ^1Au | 2 | 0.7516862 | 20.45442 | 164976.042 | 96.38 | | ^1Au | 3 | 1.0003238 | 27.22019 | 219545.687 | 95.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7175888 | 19.52658 | 157492.534 | 99.27 | | ^3Au | 2 | 0.7442497 | 20.25206 | 163343.920 | 98.89 | | ^3Au | 3 | 0.9868417 | 26.85333 | 216586.720 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.8588109167 2 ^1Ag -107.8538764468 3 ^1Ag -107.7688346630 1 ^3Ag -107.9300847975 2 ^3Ag -107.8644171673 3 ^3Ag -107.7796705475 1 ^1B3u -107.8925188279 2 ^1B3u -107.8639666898 3 ^1B3u -107.6851101423 1 ^3B3u -107.9753041230 2 ^3B3u -107.8749278326 3 ^3B3u -107.6953754391 1 ^1B2u -107.8925188279 2 ^1B2u -107.8639666898 3 ^1B2u -107.6851101423 1 ^3B2u -107.9753041230 2 ^3B2u -107.8749278326 3 ^3B2u -107.6953754391 1 ^1B1g -107.6698351426 2 ^1B1g -107.6658941106 3 ^1B1g -107.4993250971 1 ^3B1g -107.6785198633 2 ^3B1g -107.6648044309 3 ^3B1g -107.5113433596 1 ^1B1u -107.8876656224 2 ^1B1u -107.8582326441 3 ^1B1u -107.7706884482 1 ^3B1u -107.9299191876 2 ^3B1u -107.8627400559 3 ^3B1u -107.8127370644 1 ^1B2g -107.9266398041 2 ^1B2g -107.8631442576 3 ^1B2g -107.6536558645 1 ^3B2g -107.9733972384 2 ^3B2g -107.8698116530 3 ^3B2g -107.6612927317 1 ^1B3g -107.9266398041 2 ^1B3g -107.8631442576 3 ^1B3g -107.6536558645 1 ^3B3g -107.9733972384 2 ^3B3g -107.8698116530 3 ^3B3g -107.6612927317 1 ^1Au -107.7513809299 2 ^1Au -107.7472742560 3 ^1Au -107.4986366591 1 ^3Au -107.7813716311 2 ^3Au -107.7547107508 3 ^3Au -107.5121187058 Total SCF energy: -108.1504570805 Total RSTAR energy: -108.4989604209 Total CC3 energy: -108.5100505866 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6376336 | 17.35089 | 139944.393 | 93.89 | | ^1Ag | 2 | 0.6435525 | 17.51195 | 141243.442 | 94.80 | | ^1Ag | 3 | 0.7275014 | 19.79632 | 159668.097 | 93.65 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5679376 | 15.45437 | 124647.891 | 98.93 | | ^3Ag | 2 | 0.6330887 | 17.22722 | 138946.913 | 98.03 | | ^3Ag | 3 | 0.7170247 | 19.51123 | 157368.728 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6055233 | 16.47713 | 132896.993 | 93.91 | | ^1B3u | 2 | 0.6329891 | 17.22451 | 138925.054 | 94.18 | | ^1B3u | 3 | 0.8090639 | 22.01575 | 177569.000 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5238180 | 14.25381 | 114964.767 | 98.79 | | ^3B3u | 2 | 0.6226221 | 16.94241 | 136649.762 | 98.26 | | ^3B3u | 3 | 0.7994994 | 21.75548 | 175469.829 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6055233 | 16.47713 | 132896.993 | 93.91 | | ^1B2u | 2 | 0.6329891 | 17.22451 | 138925.054 | 94.18 | | ^1B2u | 3 | 0.8090639 | 22.01575 | 177569.000 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5238180 | 14.25381 | 114964.767 | 98.79 | | ^3B2u | 2 | 0.6226221 | 16.94241 | 136649.762 | 98.26 | | ^3B2u | 3 | 0.7994994 | 21.75548 | 175469.829 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8248868 | 22.44631 | 181041.722 | 95.18 | | ^1B1g | 2 | 0.8287687 | 22.55194 | 181893.703 | 95.10 | | ^1B1g | 3 | 0.9943175 | 27.05675 | 218227.455 | 87.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8166782 | 22.22294 | 179240.143 | 98.50 | | ^3B1g | 2 | 0.8299812 | 22.58494 | 182159.816 | 98.38 | | ^3B1g | 3 | 0.9861267 | 26.83387 | 216429.788 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6096124 | 16.58840 | 133794.454 | 94.44 | | ^1B1u | 2 | 0.6384369 | 17.37275 | 140120.692 | 93.23 | | ^1B1u | 3 | 0.7271190 | 19.78591 | 159584.175 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5685060 | 15.46984 | 124772.645 | 98.98 | | ^3B1u | 2 | 0.6346216 | 17.26893 | 139283.334 | 97.96 | | ^3B1u | 3 | 0.6852034 | 18.64533 | 150384.763 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5709017 | 15.53502 | 125298.433 | 94.17 | | ^1B2g | 2 | 0.6353306 | 17.28822 | 139438.942 | 94.49 | | ^1B2g | 3 | 0.8401633 | 22.86201 | 184394.536 | 94.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5244827 | 14.27190 | 115110.652 | 98.73 | | ^3B2g | 2 | 0.6290529 | 17.11740 | 138061.154 | 98.39 | | ^3B2g | 3 | 0.8332068 | 22.67271 | 182867.763 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5709017 | 15.53502 | 125298.433 | 94.17 | | ^1B3g | 2 | 0.6353306 | 17.28822 | 139438.942 | 94.49 | | ^1B3g | 3 | 0.8401633 | 22.86201 | 184394.536 | 94.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5244827 | 14.27190 | 115110.652 | 98.73 | | ^3B3g | 2 | 0.6290529 | 17.11740 | 138061.154 | 98.39 | | ^3B3g | 3 | 0.8332068 | 22.67271 | 182867.763 | 98.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7449451 | 20.27099 | 163496.559 | 96.80 | | ^1Au | 2 | 0.7481908 | 20.35931 | 164208.896 | 95.56 | | ^1Au | 3 | 0.9994156 | 27.19548 | 219346.369 | 93.72 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7161719 | 19.48803 | 157181.569 | 99.13 | | ^3Au | 2 | 0.7406108 | 20.15305 | 162545.286 | 98.62 | | ^3Au | 3 | 0.9842023 | 26.78151 | 216007.425 | 96.99 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.8724170088 2 ^1Ag -107.8664981057 3 ^1Ag -107.7825492004 1 ^3Ag -107.9421130004 2 ^3Ag -107.8769618620 3 ^3Ag -107.7930258961 1 ^1B3u -107.9045273263 2 ^1B3u -107.8770614578 3 ^1B3u -107.7009866853 1 ^3B3u -107.9862325605 2 ^3B3u -107.8874284516 3 ^3B3u -107.7105512114 1 ^1B2u -107.9045273263 2 ^1B2u -107.8770614578 3 ^1B2u -107.7009866853 1 ^3B2u -107.9862325605 2 ^3B2u -107.8874284516 3 ^3B2u -107.7105512114 1 ^1B1g -107.6851638001 2 ^1B1g -107.6812818876 3 ^1B1g -107.5157331319 1 ^3B1g -107.6933723977 2 ^3B1g -107.6800693854 3 ^3B1g -107.5239239034 1 ^1B1u -107.9004381926 2 ^1B1u -107.8716137309 3 ^1B1u -107.7829315795 1 ^3B1u -107.9415445804 2 ^3B1u -107.8754290152 3 ^3B1u -107.8248471852 1 ^1B2g -107.9391489129 2 ^1B2g -107.8747200131 3 ^1B2g -107.6698872548 1 ^3B2g -107.9855678607 2 ^3B2g -107.8809976797 3 ^3B2g -107.6768437434 1 ^1B3g -107.9391489129 2 ^1B3g -107.8747200131 3 ^1B3g -107.6698872548 1 ^3B3g -107.9855678607 2 ^3B3g -107.8809976797 3 ^3B3g -107.6768437434 1 ^1Au -107.7651054461 2 ^1Au -107.7618597968 3 ^1Au -107.5106349817 1 ^3Au -107.7938786542 2 ^3Au -107.7694397625 3 ^3Au -107.5258483321 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 29520.486 7422.955 Date and time (Linux) : Thu Jan 23 22:29:19 2020 Host name : nazare091.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 12 minutes 4 seconds Total wall time used in DALTON: 2 hours 3 minutes 44 seconds Date and time (Linux) : Thu Jan 23 22:29:19 2020 Host name : nazare091.cluster