************************************************************************ *************** 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) : Sat Jan 25 09:21:50 2020 Host name : nazare021.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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.15000000 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 1.1500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 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: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.371733 0.000000 1.000000 0.000000 IC 10.371733 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48726.57 MHz ( 1.625344 cm-1) @ Nuclear repulsion energy : 21.304347826087 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 2.37 seconds Total CPU time used in HERMIT: 2.56 seconds Total wall time used in HERMIT: 0.65 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.687168 -1.319502 -0.499788 Huckel EHT eigenvalues for symmetry : 2 -0.627453 Huckel EHT eigenvalues for symmetry : 3 -0.627453 Huckel EHT eigenvalues for symmetry : 5 -15.684969 -0.827130 -0.259043 Huckel EHT eigenvalues for symmetry : 6 -0.389947 Huckel EHT eigenvalues for symmetry : 7 -0.389947 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 09:21:50 2020 Host name : nazare021.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 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -108.677096924 2.62D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012367 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.925342778 4.91D-01 -2.48D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003558 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.935271961 9.92D-02 -9.93D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007832 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.936091554 2.17D-02 -8.20D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007189 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.936137825 3.71D-03 -4.63D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007379 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.936139461 4.07D-04 -1.64D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007359 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.936139477 3.14D-05 -1.52D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007362 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.936139477 4.54D-06 -8.92D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007362 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.936139477 7.17D-07 -2.39D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.936139476782 7.17D-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 -15.72255902 -1.38744791 -0.62191816 0.27636549 0.39799399 0.76581720 1.10508500 1.25468905 1.66286211 2.49496322 2.81636574 2.95494909 3.04245053 3.36687045 4.43918286 6.61923229 6.80676668 7.01295657 7.37288805 8.41596905 8.77762018 8.94914477 9.03944012 2 B3u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011 2.60096660 3.15213733 3.51725832 6.68502873 7.14471940 8.67659954 8.71708991 9.16514725 10.00439533 11.05225075 25.93512632 3 B2u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011 2.60096660 3.15213733 3.51725832 6.68502873 7.14471940 8.67659954 8.71708991 9.16514725 10.00439533 11.05225075 25.93512632 4 B1g 0.76581720 2.49496322 2.95494909 6.80676668 7.01295657 8.77762018 8.94914477 10.48811271 5 B1u -15.72063388 -0.81633032 0.28124357 0.55435914 0.74548644 1.10628212 1.22590225 1.50734055 2.67287737 3.10391323 3.18910231 3.29059369 3.53842332 4.67126411 5.62501262 6.78279767 7.25388061 8.20588240 8.71701989 9.04405492 9.12191082 9.83380861 6 B2g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235 3.02449123 3.37644299 4.65582810 7.86450295 7.92985483 8.73860444 8.87466442 9.62552313 11.54700155 16.62548222 26.37331675 7 B3g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235 3.02449123 3.37644299 4.65582810 7.86450295 7.92985483 8.73860444 8.87466442 9.62552313 11.54700155 16.62548222 26.37331675 8 Au 1.10628212 3.10391323 3.53842332 7.25388061 8.71701989 9.12191082 9.83380861 11.51364193 E(LUMO) : 0.09972709 au (symmetry 7) - E(HOMO) : -0.56780072 au (symmetry 3) ------------------------------------------ gap : 0.66752782 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.546 0.290 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.936139476782 @ Nuclear repulsion: 21.304347826087 @ Electronic energy: -130.240487302869 @ Final gradient norm: 0.000000716899 Date and time (Linux) : Sat Jan 25 09:21:51 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 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 0.7090 -0.0093 0.0025 0.0884 -0.0051 -0.0000 0.1876 2 N :s 0.0075 0.6381 0.2378 0.0862 -0.0038 -0.0000 1.1309 3 N :s 0.0008 0.0087 -0.0247 -0.7947 0.1880 0.0000 -1.9028 4 N :s -0.0054 -0.0612 0.0444 -0.2047 0.1212 0.0000 1.3143 5 N :s -0.0032 -0.1076 0.1885 3.1851 -0.2888 0.0000 3.5623 6 N :pz -0.0094 -0.2852 0.6907 -0.1430 -0.1793 0.0000 -0.0435 7 N :pz 0.0052 0.0024 -0.0070 0.1446 0.6762 -0.0000 -0.4373 8 N :pz 0.0048 0.0641 -0.0571 -0.6592 -3.1658 -0.0000 2.1904 9 N :pz 0.0022 0.0564 -0.0605 0.1174 1.7689 0.0000 -1.0086 10 N :dxx -0.0006 0.0000 0.0015 -0.0306 0.0046 0.0786 -0.0758 11 N :dyy -0.0006 0.0000 0.0015 -0.0306 0.0046 -0.0786 -0.0758 12 N :dzz -0.0009 0.0039 -0.0022 -0.0259 -0.0000 -0.0000 -0.0181 13 N :dxx 0.0008 -0.0066 0.0018 -0.0454 -0.0121 -0.3480 -0.0722 14 N :dyy 0.0008 -0.0066 0.0018 -0.0454 -0.0121 0.3480 -0.0722 15 N :dzz 0.0030 0.0135 -0.0188 -0.0884 0.0834 0.0000 -0.3421 16 N :dxx 0.0003 -0.0005 -0.0103 -0.5865 0.1540 0.3360 -1.3132 17 N :dyy 0.0003 -0.0005 -0.0103 -0.5865 0.1540 -0.3360 -1.3132 18 N :dzz 0.0004 0.0105 -0.0199 -0.5941 0.0220 -0.0000 -0.7475 19 N :fxxz -0.0002 -0.0002 0.0001 0.0055 0.0190 -0.0018 -0.0081 20 N :fyyz -0.0002 -0.0002 0.0001 0.0055 0.0190 0.0018 -0.0081 21 N :fzzz -0.0003 -0.0017 0.0012 0.0049 0.0169 -0.0000 -0.0063 22 N :fxxz -0.0001 -0.0012 -0.0002 0.0662 0.3302 0.0010 -0.2054 23 N :fyyz -0.0001 -0.0012 -0.0002 0.0662 0.3302 -0.0010 -0.2054 24 N :fzzz -0.0003 -0.0047 0.0024 0.0712 0.3553 0.0000 -0.2623 25 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 0.0331 -0.0250 26 N :g500 -0.0002 0.0008 -0.0002 -0.0189 0.0047 0.0000 -0.0500 27 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 0.0334 -0.0380 28 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 -0.0331 -0.0250 29 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 -0.0334 -0.0380 Orbital 8 9 10 11 12 13 1 N :s -0.1321 0.0723 0.0000 0.2394 -0.0000 -0.3274 2 N :s -0.7898 0.3367 0.0000 0.6176 -0.0000 -0.7256 3 N :s 0.8661 -0.5512 0.0000 -3.9782 -0.0000 3.5266 4 N :s -1.7293 2.8420 -0.0000 5.3886 0.0000 -6.2693 5 N :s -1.1826 -0.4897 -0.0000 2.6045 0.0000 -1.7066 6 N :pz -0.4991 -0.4029 -0.0000 -0.0639 0.0000 0.2346 7 N :pz -1.1942 -2.4998 -0.0000 -0.5675 0.0000 -0.6670 8 N :pz 5.6411 9.9031 0.0000 3.3936 -0.0000 3.4826 9 N :pz -1.3153 -0.0406 -0.0000 -0.8746 0.0000 -0.7265 10 N :dxx 0.0182 0.0162 -0.0887 -0.1323 0.1699 0.1033 11 N :dyy 0.0182 0.0162 0.0887 -0.1323 -0.1699 0.1033 12 N :dzz 0.0805 -0.1315 0.0000 -0.0061 -0.0000 0.1943 13 N :dxx 0.1426 -0.2431 0.5771 0.0400 -1.1747 0.4973 14 N :dyy 0.1426 -0.2431 -0.5771 0.0400 1.1747 0.4973 15 N :dzz -0.1710 0.5515 -0.0000 -1.2679 0.0000 -0.3926 16 N :dxx 0.2729 0.2424 -0.1735 -1.3312 0.2353 0.7363 17 N :dyy 0.2729 0.2424 0.1735 -1.3312 -0.2353 0.7363 18 N :dzz 1.1409 -1.2681 0.0000 -0.4892 -0.0000 1.4763 19 N :fxxz -0.0338 -0.0553 0.0267 -0.0182 0.0178 -0.0331 20 N :fyyz -0.0338 -0.0553 -0.0267 -0.0182 -0.0178 -0.0331 21 N :fzzz -0.0229 -0.0818 -0.0000 0.0101 -0.0000 -0.0078 22 N :fxxz -0.5595 -1.1853 -0.2809 -0.3679 -0.1544 -0.4249 23 N :fyyz -0.5595 -1.1853 0.2809 -0.3679 0.1544 -0.4249 24 N :fzzz -0.6582 -1.1362 -0.0000 -0.5322 0.0000 -0.6011 25 N :g500 0.0043 0.0116 -0.0420 -0.0534 0.0818 0.0263 26 N :g500 0.0085 0.0231 -0.0000 -0.1067 0.0000 0.0525 27 N :g500 0.0219 -0.0449 -0.0472 -0.0620 0.0727 0.0914 28 N :g500 0.0043 0.0116 0.0420 -0.0534 -0.0818 0.0263 29 N :g500 0.0219 -0.0449 0.0472 -0.0620 -0.0727 0.0914 30 N :g500 0.0313 -0.0569 0.0000 0.0281 -0.0000 0.0812 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169 2 N :px -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753 3 N :px -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390 4 N :px -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089 5 N :dxz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264 6 N :dxz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701 7 N :dxz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723 8 N :fxxx 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763 9 N :fxyy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763 10 N :fxzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803 11 N :fxxx 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443 12 N :fxyy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443 13 N :fxzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419 14 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140 15 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140 16 N :g500 -0.0012 0.0059 -0.0629 0.0107 0.0000 -0.1400 -0.0143 Orbital 8 9 10 11 1 N :px 0.1077 0.0000 -0.9667 -3.9424 2 N :px 0.3167 -0.0000 0.2200 0.4908 3 N :px -0.7175 0.0000 0.9857 5.2410 4 N :px -0.0424 -0.0000 0.1938 0.7865 5 N :dxz 0.1691 0.0000 -0.6944 0.4933 6 N :dxz -1.2886 -0.0000 3.0009 -1.8509 7 N :dxz 0.5517 -0.0000 -0.3403 0.1545 8 N :fxxx -0.0066 0.0033 -0.0393 0.1639 9 N :fxyy -0.0066 -0.0098 -0.0393 0.1639 10 N :fxzz 0.0608 0.0000 0.2327 -0.0029 11 N :fxxx 0.2509 -0.0163 -0.0689 -0.5344 12 N :fxyy 0.2509 0.0489 -0.0689 -0.5344 13 N :fxzz -0.4059 -0.0000 -0.1464 -0.4523 14 N :g500 0.0753 -0.1353 -0.1840 0.1832 15 N :g500 0.0753 0.4058 -0.1840 0.1832 16 N :g500 0.0583 0.0000 -0.4429 0.1912 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169 2 N :py -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753 3 N :py -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390 4 N :py -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089 5 N :dyz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264 6 N :dyz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701 7 N :dyz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723 8 N :fxxy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763 9 N :fyyy 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763 10 N :fyzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803 11 N :fxxy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443 12 N :fyyy 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443 13 N :fyzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419 14 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140 15 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140 16 N :g500 -0.0012 0.0059 -0.0629 0.0107 -0.0000 -0.1400 -0.0143 Orbital 8 9 10 11 1 N :py 0.1077 0.0000 -0.9667 -3.9424 2 N :py 0.3167 -0.0000 0.2200 0.4908 3 N :py -0.7175 0.0000 0.9857 5.2410 4 N :py -0.0424 -0.0000 0.1938 0.7865 5 N :dyz 0.1691 0.0000 -0.6944 0.4933 6 N :dyz -1.2886 -0.0000 3.0009 -1.8509 7 N :dyz 0.5517 -0.0000 -0.3403 0.1545 8 N :fxxy -0.0066 -0.0098 -0.0393 0.1639 9 N :fyyy -0.0066 0.0033 -0.0393 0.1639 10 N :fyzz 0.0608 0.0000 0.2327 -0.0029 11 N :fxxy 0.2509 0.0489 -0.0689 -0.5344 12 N :fyyy 0.2509 -0.0163 -0.0689 -0.5344 13 N :fyzz -0.4059 -0.0000 -0.1464 -0.4523 14 N :g500 0.0753 0.4058 -0.1840 0.1832 15 N :g500 0.0753 -0.1353 -0.1840 0.1832 16 N :g500 0.0583 0.0000 -0.4429 0.1912 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1572 -0.1775 -0.3397 -0.0220 0.0000 2.1454 1.3259 2 N :dxy -0.6961 1.1542 2.3495 -0.0953 -0.0000 -8.1365 -4.8404 3 N :dxy 0.6720 -0.3470 -0.4705 0.0470 0.0000 0.6208 0.3552 4 N :fxyz -0.0036 0.0535 -0.0355 -0.1782 -0.0000 -0.4509 0.6849 5 N :fxyz 0.0019 -0.5617 0.3088 0.1398 0.0000 0.1494 -0.3121 6 N :g500 0.0662 -0.0841 -0.1637 -0.0663 0.2018 0.8375 0.4637 7 N :g500 0.0662 -0.0841 -0.1637 -0.0663 -0.2018 0.8375 0.4637 8 N :g500 0.0668 -0.0943 -0.1454 0.3993 0.0000 0.7872 0.5935 Orbital 8 1 N :dxy -2.2107 2 N :dxy 13.5737 3 N :dxy -0.7049 4 N :fxyz -0.0379 5 N :fxyz 0.0503 6 N :g500 -1.5126 7 N :g500 -1.5126 8 N :g500 -1.4990 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0026 0.0327 -0.1009 -0.0090 -0.0000 0.1503 2 N :s 0.0063 0.6540 -0.1318 -0.3709 0.4081 -0.0000 0.7361 3 N :s 0.0013 0.0074 0.0302 1.1811 0.7261 0.0000 -0.6900 4 N :s -0.0037 0.0284 -2.0668 2.0756 -1.5297 0.0000 -6.2810 5 N :s -0.0042 0.0125 -5.1948 -17.8385 -12.6255 -0.0000 1.1929 6 N :pz -0.0088 0.2956 0.0091 0.2828 -0.6361 0.0000 0.7787 7 N :pz 0.0055 -0.0001 -0.3443 0.1793 -0.3500 -0.0000 -1.1948 8 N :pz 0.0018 -0.0486 2.9344 -0.4528 3.4459 0.0000 9.2294 9 N :pz 0.0024 -0.0238 3.4321 5.0002 4.7713 0.0000 1.2424 10 N :dxx -0.0005 0.0021 -0.0071 0.0356 0.0196 0.0804 -0.0379 11 N :dyy -0.0005 0.0021 -0.0071 0.0356 0.0196 -0.0804 -0.0379 12 N :dzz -0.0009 0.0016 -0.0264 0.0352 -0.0208 0.0000 -0.0873 13 N :dxx 0.0009 -0.0004 -0.0109 0.0739 0.0432 -0.3640 -0.0729 14 N :dyy 0.0009 -0.0004 -0.0109 0.0739 0.0432 0.3640 -0.0729 15 N :dzz 0.0029 -0.0072 0.0534 0.0993 0.0910 0.0000 0.0611 16 N :dxx 0.0005 0.0056 -0.0175 1.2620 0.7181 0.5295 -0.8516 17 N :dyy 0.0005 0.0056 -0.0175 1.2620 0.7181 -0.5295 -0.8516 18 N :dzz 0.0007 0.0041 -0.9238 1.0955 -0.6995 0.0000 -3.1614 19 N :fxxz -0.0002 0.0003 -0.0052 0.0040 -0.0053 0.0031 -0.0231 20 N :fyyz -0.0002 0.0003 -0.0052 0.0040 -0.0053 -0.0031 -0.0231 22 N :fxxz 0.0001 0.0032 -0.1675 0.0553 -0.1894 -0.0142 -0.5502 23 N :fyyz 0.0001 0.0032 -0.1675 0.0553 -0.1894 0.0142 -0.5502 24 N :fzzz 0.0001 0.0027 -0.0586 0.0752 -0.0338 -0.0000 -0.2751 25 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 0.0323 -0.0055 26 N :g500 -0.0002 0.0007 0.0020 0.0252 0.0184 0.0000 -0.0111 27 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 0.0352 -0.0379 28 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 -0.0323 -0.0055 29 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 -0.0352 -0.0379 30 N :g500 -0.0003 0.0007 -0.0219 0.0107 -0.0213 -0.0000 -0.0655 Orbital 8 9 10 11 12 1 N :s -0.1893 0.0874 0.0000 -0.3888 -0.1069 2 N :s -1.2330 0.3424 0.0000 -0.8740 -0.2846 3 N :s 2.9234 1.5331 -0.0000 6.7567 0.9455 4 N :s -4.6154 -15.3854 -0.0000 -9.5478 -5.1187 5 N :s -20.2584 -8.2540 0.0000 -14.2189 1.2188 6 N :pz 0.3459 -0.7963 -0.0000 0.0465 -0.0530 7 N :pz -0.3753 -4.0616 -0.0000 0.9728 -3.3517 8 N :pz 5.2637 26.8813 0.0000 -1.6155 13.9684 9 N :pz 5.6680 3.8427 -0.0000 3.0803 -0.3108 10 N :dxx 0.0740 -0.0038 -0.1416 0.1723 0.0284 11 N :dyy 0.0740 -0.0038 0.1416 0.1723 0.0284 12 N :dzz 0.0266 -0.1265 -0.0000 0.1660 0.0515 13 N :dxx 0.1862 0.0529 1.0877 0.4690 0.1596 14 N :dyy 0.1862 0.0529 -1.0877 0.4690 0.1596 15 N :dzz 0.2973 0.4143 -0.0000 0.5679 -0.0364 16 N :dxx 2.2984 0.1883 -0.4450 2.6979 -0.4154 17 N :dyy 2.2984 0.1883 0.4450 2.6979 -0.4154 18 N :dzz -0.0634 -4.6175 -0.0000 1.7918 -1.2449 19 N :fxxz -0.0054 -0.0787 -0.0143 0.0200 -0.0919 20 N :fyyz -0.0054 -0.0787 0.0143 0.0200 -0.0919 21 N :fzzz -0.0055 -0.0172 -0.0000 -0.0009 -0.0301 22 N :fxxz -0.2371 -1.7852 0.1609 0.2586 -0.9464 23 N :fyyz -0.2371 -1.7852 -0.1609 0.2586 -0.9464 24 N :fzzz -0.0149 -1.0298 -0.0000 0.4322 -1.4660 25 N :g500 0.0312 0.0184 -0.0650 0.0642 0.0045 26 N :g500 0.0624 0.0368 -0.0000 0.1284 0.0090 27 N :g500 0.0323 -0.0385 -0.0784 0.1090 0.0331 28 N :g500 0.0312 0.0184 0.0650 0.0642 0.0045 29 N :g500 0.0323 -0.0385 0.0784 0.1090 0.0331 30 N :g500 -0.0129 -0.1447 -0.0000 0.0565 0.0085 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6407 0.4706 -0.5532 -0.5090 0.0000 -0.3848 0.6025 2 N :px 0.1056 -0.9043 -0.7817 -3.2501 -0.0000 0.7315 -3.0829 3 N :px -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914 4 N :px 0.5400 -2.2587 -1.6335 -0.6795 -0.0000 1.3165 -0.6884 5 N :dxz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665 6 N :dxz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684 7 N :dxz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187 8 N :fxxx 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852 9 N :fxyy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852 10 N :fxzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164 11 N :fxxx 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768 12 N :fxyy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768 13 N :fxzz 0.0562 -0.4541 -0.6211 -1.2582 -0.0000 1.2967 -1.1023 14 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283 15 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283 16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742 Orbital 8 9 10 1 N :px 0.0676 -0.0000 -1.7192 2 N :px 0.2286 -0.0000 0.3885 3 N :px -2.3123 0.0000 0.4890 4 N :px -0.4513 -0.0000 -0.1806 5 N :dxz 0.1679 0.0000 0.7597 6 N :dxz 0.2960 -0.0000 -2.6241 7 N :dxz 1.7352 0.0000 1.5729 8 N :fxxx -0.0112 0.0169 0.0093 9 N :fxyy -0.0112 -0.0506 0.0093 10 N :fxzz 0.0582 0.0000 0.1816 11 N :fxxx 0.1938 0.0149 -0.0499 12 N :fxyy 0.1938 -0.0448 -0.0499 13 N :fxzz -1.0509 -0.0000 -0.9069 14 N :g500 0.0975 -0.1566 0.1600 15 N :g500 0.0975 0.4698 0.1600 16 N :g500 0.1135 0.0000 0.6148 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6407 0.4706 -0.5532 -0.5090 -0.0000 -0.3848 0.6025 2 N :py 0.1056 -0.9043 -0.7817 -3.2501 0.0000 0.7315 -3.0829 3 N :py -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914 4 N :py 0.5400 -2.2587 -1.6335 -0.6795 0.0000 1.3165 -0.6884 5 N :dyz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665 6 N :dyz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684 7 N :dyz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187 8 N :fxxy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852 9 N :fyyy 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852 10 N :fyzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164 11 N :fxxy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768 12 N :fyyy 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768 13 N :fyzz 0.0562 -0.4541 -0.6211 -1.2582 0.0000 1.2967 -1.1023 14 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283 15 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283 16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742 Orbital 8 9 10 1 N :py 0.0676 -0.0000 -1.7192 2 N :py 0.2286 -0.0000 0.3885 3 N :py -2.3123 0.0000 0.4890 4 N :py -0.4513 -0.0000 -0.1806 5 N :dyz 0.1679 0.0000 0.7597 6 N :dyz 0.2960 -0.0000 -2.6241 7 N :dyz 1.7352 0.0000 1.5729 8 N :fxxy -0.0112 -0.0506 0.0093 9 N :fyyy -0.0112 0.0169 0.0093 10 N :fyzz 0.0582 0.0000 0.1816 11 N :fxxy 0.1938 -0.0448 -0.0499 12 N :fyyy 0.1938 0.0149 -0.0499 13 N :fyzz -1.0509 -0.0000 -0.9069 14 N :g500 0.0975 0.4698 0.1600 15 N :g500 0.0975 -0.1566 0.1600 16 N :g500 0.1135 0.0000 0.6148 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1608 -0.2831 0.0436 0.0000 -1.2687 -0.0684 0.8692 2 N :dxy -0.7279 2.1755 -0.4644 -0.0000 4.2334 -0.0650 -1.0393 3 N :dxy 1.0589 -0.8899 -0.3514 0.0000 -0.6721 0.2138 0.1457 4 N :fxyz 0.0062 -0.0287 -0.0916 -0.0000 -0.0562 0.8633 0.0605 5 N :fxyz -0.0284 0.3218 1.1358 0.0000 0.4611 -0.6436 0.3606 6 N :g500 0.0647 -0.1300 0.0196 0.2065 -0.3448 0.0114 0.0899 7 N :g500 0.0647 -0.1300 0.0196 -0.2065 -0.3448 0.0114 0.0899 8 N :g500 0.0705 -0.1568 0.0186 0.0000 -0.9150 0.0580 -0.3599 Orbital 8 1 N :dxy -3.4165 2 N :dxy 17.9677 3 N :dxy -1.2174 4 N :fxyz 0.0316 5 N :fxyz -0.2551 6 N :g500 -1.9477 7 N :g500 -1.9477 8 N :g500 -1.7689 Total CPU time used in SIRIUS : 0.60 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Sat Jan 25 09:21:51 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7226 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7206 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 : -109.3729092210967480 Iter. 1: Coupled cluster CC2 energy : -109.3723390461460667 Iter. 2: Coupled cluster CC2 energy : -109.3825271832856600 Iter. 3: Coupled cluster CC2 energy : -109.3846444696598041 Iter. 4: Coupled cluster CC2 energy : -109.3845534786918705 Iter. 5: Coupled cluster CC2 energy : -109.3845515269009212 Iter. 6: Coupled cluster CC2 energy : -109.3845553705999407 Iter. 7: Coupled cluster CC2 energy : -109.3845555758084771 Iter. 8: Coupled cluster CC2 energy : -109.3845555491964916 Iter. 9: Coupled cluster CC2 energy : -109.3845554777785622 Iter. 10: Coupled cluster CC2 energy : -109.3845554825958146 CC2 energy converged to within 0.10D-07 is -109.384555482596 Final 2-norm of the CC vector function: 4.05517546D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361394768 Total MP2 energy: -109.3729092211 Total CC2 energy: -109.3845554826 +--------------------------------------------+ ! 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. 28 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5651446961 15.3783694585 2 0.6712150262 18.2646899647 3 0.6734823724 18.3263875928 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.819410786544154 @@ 1 2 -108.713340456422159 @@ 1 3 -108.711073110240591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9046 % Double Excitation Contribution : 6.0954 % ||T1||/||T2|| : 3.9250 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 | | 0.955246 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.108885 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.108885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2833 % Double Excitation Contribution : 4.7167 % ||T1||/||T2|| : 4.4946 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 | | 0.775523 | | 2 2 | 1 1 | 55 | | -0.398974 | | 3 3 | 1 1 | 70 | | -0.398974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.045349 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.081713 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.081713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6859 % Double Excitation Contribution : 3.3141 % ||T1||/||T2|| : 5.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.691781 | | 3 3 | 1 1 | 70 | | 0.691781 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.040464 | | 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.040464 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.056556 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.056556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036409 -------------------------- 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. 28 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5334334948 14.5154637762 2 0.6519993065 17.7418036347 3 0.6647622116 18.0890999488 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.851121987842149 @@ 1 2 -108.732556176061422 @@ 1 3 -108.719793270970357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0436 % Double Excitation Contribution (+/-): 0.6960 % / 1.2604 % ||T1||/||T2|| : 7.0792 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 | | 0.968034 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.039001 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.039001 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051754 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.027974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9226 % Double Excitation Contribution (+/-): 0.4684 % / 0.6090 % ||T1||/||T2|| : 9.5823 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 | | 0.249394 | | 2 2 | 1 1 | 55 | | 0.637473 | | 3 3 | 1 1 | 70 | | 0.637473 | | 5 5 | 1 1 | 85 | | 0.265650 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3177 % Double Excitation Contribution (+/-): 0.5642 % / 1.1181 % ||T1||/||T2|| : 7.6448 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 | | 0.911308 | | 2 2 | 1 1 | 55 | | -0.214934 | | 3 3 | 1 1 | 70 | | -0.214934 | | 5 5 | 1 1 | 85 | | 0.202980 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 66 32 | (+) 8505 | -0.035237 | | 7 1 5 3 | 1 2 1 1 | 66 40 | (+) 11834 | -0.035237 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.045629 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.045629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025941 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4913674081 13.3707873288 2 0.6017548154 16.3745814831 3 0.6307229484 17.1628444791 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.893188074543090 @@ 2 2 -108.782800667155470 @@ 2 3 -108.753832534191076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3273 % Double Excitation Contribution : 9.6727 % ||T1||/||T2|| : 3.0559 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 | | 0.930320 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.140047 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.074408 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.174220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190081 Printed all double excitations greater than 0.062202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6500 % Double Excitation Contribution : 3.3500 % ||T1||/||T2|| : 5.3713 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 | | 0.966371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069590 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050469 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.038252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2308 % Double Excitation Contribution : 5.7692 % ||T1||/||T2|| : 4.0415 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 | | -0.952537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053944 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.100794 | | 5 1 2 5 | 17 7 1 1 | 49 95 | 21297 | 0.048406 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.101718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048038 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4032476965 10.9729280023 2 0.5819122140 15.8346368308 3 0.6276075022 17.0780688759 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.981307786057499 @@ 2 2 -108.802643268624252 @@ 2 3 -108.756947980376324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9944 % Double Excitation Contribution (+/-): 0.5153 % / 1.4904 % ||T1||/||T2|| : 6.9900 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 | | 0.965950 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.046218 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062062 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9298 % Double Excitation Contribution (+/-): 0.3491 % / 0.7211 % ||T1||/||T2|| : 9.6146 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 | | 0.931551 | | 2 1 | 1 2 | 16 | | 0.292281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.023664 | | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9237 % Double Excitation Contribution (+/-): 0.6326 % / 1.4437 % ||T1||/||T2|| : 6.8674 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 | | 0.290560 | | 2 1 | 1 2 | 16 | | -0.937634 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.034499 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.037589 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.049492 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.048609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028819 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4913674081 13.3707873288 2 0.6017548154 16.3745814831 3 0.6307229484 17.1628444791 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.893188074543090 @@ 3 2 -108.782800667155470 @@ 3 3 -108.753832534190806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3273 % Double Excitation Contribution : 9.6727 % ||T1||/||T2|| : 3.0559 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 | | 0.930320 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.174220 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.074408 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.140047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190081 Printed all double excitations greater than 0.062202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6500 % Double Excitation Contribution : 3.3500 % ||T1||/||T2|| : 5.3713 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 | | 0.966371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050469 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069590 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.038252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2308 % Double Excitation Contribution : 5.7692 % ||T1||/||T2|| : 4.0415 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 | | -0.952537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053944 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.101718 | | 5 1 3 5 | 9 7 1 1 | 49 95 | 21297 | 0.048406 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.100794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048038 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4032476965 10.9729280023 2 0.5819122140 15.8346368309 3 0.6276075022 17.0780688760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.981307786057513 @@ 3 2 -108.802643268624237 @@ 3 3 -108.756947980376069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9944 % Double Excitation Contribution (+/-): 0.5153 % / 1.4904 % ||T1||/||T2|| : 6.9900 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 | | 0.965950 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046515 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062062 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.046218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9298 % Double Excitation Contribution (+/-): 0.3491 % / 0.7211 % ||T1||/||T2|| : 9.6146 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 | | 0.931551 | | 3 1 | 1 2 | 16 | | 0.292281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.023664 | | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9237 % Double Excitation Contribution (+/-): 0.6326 % / 1.4437 % ||T1||/||T2|| : 6.8674 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 | | 0.290560 | | 3 1 | 1 2 | 16 | | -0.937634 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.034499 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.037589 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.048609 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.049492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028819 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6734824882 18.3263907453 2 0.6789065071 18.4739858076 3 0.9620776778 26.1794653298 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.711072994389568 @@ 4 2 -108.705648975485445 @@ 4 3 -108.422477804819607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1154 % Double Excitation Contribution : 3.8846 % ||T1||/||T2|| : 4.9742 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 | | 0.689740 | | 3 2 | 1 1 | 17 | | 0.689732 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040951 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039742 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039743 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040952 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.041787 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.041785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4098 % Double Excitation Contribution : 3.5902 % ||T1||/||T2|| : 5.1821 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 | | 0.690850 | | 3 2 | 1 1 | 17 | | -0.690841 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.037986 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.037984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196377 Printed all double excitations greater than 0.037895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2866 % Double Excitation Contribution : 5.7134 % ||T1||/||T2|| : 4.0624 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 | | -0.969914 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.062731 | | 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | 0.048269 | | 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | 0.048269 | | 8 1 1 5 | 7 12 1 1 | 7 100 | 25049 | 0.048224 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | -0.097577 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | -0.097577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6674143694 18.1612688328 2 0.6792109088 18.4822689992 3 0.9584338070 26.0803105616 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.717141113203894 @@ 4 2 -108.705344573786874 @@ 4 3 -108.426121675613501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9596 % Double Excitation Contribution (+/-): 0.2341 % / 0.8062 % ||T1||/||T2|| : 9.7530 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 | | 0.699204 | | 3 2 | 1 1 | 17 | | 0.699225 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004206 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004206 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006133 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004909 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006785 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004569 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010936 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004270 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007880 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004908 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006785 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006132 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004795 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008473 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009613 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008472 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004795 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006004 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010722 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004569 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010936 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007880 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004269 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006004 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010723 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.005105 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004741 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.004923 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006376 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004129 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016694 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004313 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007639 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016079 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010038 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008141 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.007363 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.010984 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009311 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010058 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.006732 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.007872 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.007848 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.010970 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007143 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004329 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | -0.004204 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005105 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004741 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004922 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006376 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004129 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016079 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008140 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007363 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.010984 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009312 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010058 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016694 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.004313 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007638 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006731 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007871 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007849 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.010971 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007143 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004329 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | -0.004204 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010036 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006372 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008735 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004669 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006373 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008735 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004669 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.013819 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.011085 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006771 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.019050 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005245 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005953 | | 8 5 1 1 | 2 13 1 2 | 2 41 | (-) 21740 | 0.004281 | | 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | -0.004484 | | 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | -0.004376 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004726 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.006368 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.006394 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005455 | | 4 5 5 1 | 3 5 1 2 | 51 33 | (-) 21341 | -0.004113 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.011151 | | 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.004718 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.015806 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004723 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004913 | | 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | -0.004484 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.011150 | | 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.004718 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.015804 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004723 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | 0.004912 | | 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | -0.004375 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004726 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | -0.006368 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | 0.006394 | | 6 6 3 2 | 11 10 1 1 | 43 66 | (-) 23181 | -0.004113 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.013814 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.006770 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.011083 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019047 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005245 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005953 | | 8 7 1 3 | 2 2 2 1 | 10 74 | (-) 23596 | 0.004281 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.004080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8297 % Double Excitation Contribution (+/-): 0.2443 % / 0.9260 % ||T1||/||T2|| : 9.1895 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 | | 0.699516 | | 3 2 | 1 1 | 17 | | -0.699491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006345 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006217 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006217 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004665 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011084 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008053 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006217 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006217 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004843 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010169 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005937 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.004844 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005937 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.004843 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004839 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006667 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004839 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004843 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006060 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010851 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004665 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011084 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008054 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006060 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010851 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.005162 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004793 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.004979 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006435 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019186 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004346 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007825 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017951 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011251 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007826 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.007500 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.011153 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009389 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010168 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.006785 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.007942 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.007937 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011096 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007206 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004364 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005162 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004793 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004979 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006436 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017952 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.007826 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007501 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011153 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009390 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010169 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019187 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.004346 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007825 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006784 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007942 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007937 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011097 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007206 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004364 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011251 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006419 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008858 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004713 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.006419 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.008858 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004713 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.016756 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.012405 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.010104 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.021305 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005791 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006800 | | 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | 0.004526 | | 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.004402 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | -0.004791 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.006398 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.006434 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006201 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.011304 | | 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | 0.004749 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.015949 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004744 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004889 | | 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | -0.004526 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.011303 | | 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.004749 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.015949 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004744 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | 0.004889 | | 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | -0.004402 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004791 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | -0.006398 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | 0.006434 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016754 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.010104 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.012405 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.021304 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005791 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006800 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.004327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1587 % Double Excitation Contribution (+/-): 0.5788 % / 1.2625 % ||T1||/||T2|| : 7.3013 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 | | -0.987999 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.037516 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.037516 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.048970 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.048970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027139 ******************************************************************************* -------------------------- 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. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353434071 9.1251582920 2 0.5081724939 13.8280769754 3 0.5753281580 15.6554755540 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.049212075526242 @@ 5 2 -108.876382988733553 @@ 5 3 -108.809227324601764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5525 % Double Excitation Contribution : 2.4475 % ||T1||/||T2|| : 6.3133 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 | | -0.686645 | | 7 3 | 1 1 | 73 | | 0.686645 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.031405 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.032865 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.031405 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.032865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9941 % Double Excitation Contribution : 3.0059 % ||T1||/||T2|| : 5.6805 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 | | 0.198861 | | 5 1 | 3 2 | 31 | | 0.237232 | | 6 2 | 1 1 | 57 | | 0.638045 | | 7 3 | 1 1 | 73 | | 0.638045 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.034678 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.034678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9437 % Double Excitation Contribution : 6.0563 % ||T1||/||T2|| : 3.9385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.955091 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056250 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.050352 | | 1 1 5 1 | 22 3 1 2 | 110 30 | 3445 | -0.053391 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.103990 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.103990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049219 ******************************************************************************* -------------------------- 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. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2336611747 6.3582440006 2 0.2750016708 7.4831761228 3 0.5569375655 15.1550420758 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.150894307864263 @@ 5 2 -109.109553811787194 @@ 5 3 -108.827617917096362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4619 % Double Excitation Contribution (+/-): 0.1755 % / 0.3627 % ||T1||/||T2|| : 13.5952 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 | | 0.682599 | | 7 3 | 1 1 | 73 | | 0.682599 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003337 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003371 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003337 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003371 | | 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | -0.002962 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004350 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003289 | | 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.003043 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003413 | | 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | -0.002962 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004350 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003289 | | 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.003043 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003413 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011398 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.004647 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007345 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009439 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.004872 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006713 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003550 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.002967 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004040 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.002967 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004040 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004747 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009439 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009821 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.004872 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005652 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006713 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006965 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005677 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003780 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003362 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003143 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005491 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011398 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.004647 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007345 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003550 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003246 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003002 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003246 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003002 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.002950 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003853 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003730 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004714 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003121 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004714 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003121 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008011 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003563 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004392 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008011 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003563 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004392 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003989 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005009 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005371 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003421 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003650 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003929 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007445 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007932 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005838 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003118 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007932 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005838 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006502 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003872 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003568 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003163 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.002950 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003853 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003730 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008011 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003563 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003121 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004714 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003121 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004392 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008011 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003563 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004392 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003989 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004714 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007932 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005838 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003421 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005371 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003650 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006502 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003118 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003872 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003568 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003929 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007445 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007932 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005838 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005009 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003163 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.002967 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.002967 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004747 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009821 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005652 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005491 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006965 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005677 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003780 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003362 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.002934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4283 % Double Excitation Contribution (+/-): 0.1377 % / 0.4340 % ||T1||/||T2|| : 13.1876 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 | | 0.686768 | | 7 3 | 1 1 | 73 | | -0.686768 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003186 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003325 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003186 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003325 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004647 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003217 | | 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.003046 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003410 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004647 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003217 | | 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003046 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003410 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011718 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.004837 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007467 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005018 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011699 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006216 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006394 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003594 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008300 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006573 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003407 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004413 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003923 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003366 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003872 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003035 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003789 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003035 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003789 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008709 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005018 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006164 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011699 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006948 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006216 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008300 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003117 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006573 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004413 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003923 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003366 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003872 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006394 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011718 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.004837 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007467 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003594 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003407 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003869 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003785 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004391 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003040 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007968 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003654 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004384 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003627 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004153 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005686 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005579 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003596 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003678 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003122 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004191 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004137 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008119 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003121 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007621 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005715 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003193 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003143 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003869 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003785 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003627 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004391 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003040 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007968 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003654 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004384 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004153 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003193 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003596 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005579 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003678 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004191 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003121 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003122 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004137 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008119 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007621 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005715 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005686 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003143 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004323 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003883 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004051 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004017 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003987 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003118 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004323 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003883 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008709 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006164 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006948 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004051 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003117 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004017 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003987 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9878 % Double Excitation Contribution (+/-): 0.7030 % / 1.3092 % ||T1||/||T2|| : 6.9783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.965567 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.051538 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.051538 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.038034 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.038034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028370 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2958994693 8.0518341456 2 0.6358798670 17.3031713728 3 0.7489502245 20.3799723128 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.088656013335154 @@ 6 2 -108.748675615579756 @@ 6 3 -108.635605258102771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7968 % Double Excitation Contribution : 5.2032 % ||T1||/||T2|| : 4.2683 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 | | 0.955301 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.057389 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.117480 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3645 % Double Excitation Contribution : 3.6355 % ||T1||/||T2|| : 5.1484 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 | | 0.966395 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.046082 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.038685 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.040296 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.050463 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051187 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.045469 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.056298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6898 % Double Excitation Contribution : 7.3102 % ||T1||/||T2|| : 3.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 18 | | 0.931057 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.103185 | | 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.104597 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.075948 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.066692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054075 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2542552754 6.9186379857 2 0.6195271446 16.8581911612 3 0.7435774590 20.2337719274 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.130300207218042 @@ 6 2 -108.765028337958100 @@ 6 3 -108.640978023571776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6529 % Double Excitation Contribution (+/-): 0.4077 % / 0.9394 % ||T1||/||T2|| : 8.5577 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 | | 0.972138 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.035458 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.046624 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.035320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9086 % Double Excitation Contribution (+/-): 0.3194 % / 0.7721 % ||T1||/||T2|| : 9.5195 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 | | 0.953431 | | 5 2 | 3 1 | 35 | | -0.245901 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023849 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.021629 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027162 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.022754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution (+/-): 0.6831 % / 1.4238 % ||T1||/||T2|| : 6.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 18 | | 0.943490 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.040939 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.048164 | | 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | 0.047231 | | 4 1 5 3 | 3 11 1 1 | 51 49 | (+) 25832 | -0.035770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029030 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2958994693 8.0518341456 2 0.6358798670 17.3031713728 3 0.7489502245 20.3799723128 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.088656013335168 @@ 7 2 -108.748675615579742 @@ 7 3 -108.635605258102743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7968 % Double Excitation Contribution : 5.2032 % ||T1||/||T2|| : 4.2683 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 | | 0.955301 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.057389 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095665 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.117480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3645 % Double Excitation Contribution : 3.6355 % ||T1||/||T2|| : 5.1484 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 | | 0.966395 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.046082 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.038685 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.040296 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.045469 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.050463 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.056298 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6898 % Double Excitation Contribution : 7.3102 % ||T1||/||T2|| : 3.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 18 | | 0.931057 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.104597 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.103185 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.066692 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.075948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054075 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2542552754 6.9186379857 2 0.6195271446 16.8581911612 3 0.7435774590 20.2337719274 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.130300207218056 @@ 7 2 -108.765028337958086 @@ 7 3 -108.640978023571762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6529 % Double Excitation Contribution (+/-): 0.4077 % / 0.9394 % ||T1||/||T2|| : 8.5577 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 | | 0.972138 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.035320 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.046624 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.035458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9086 % Double Excitation Contribution (+/-): 0.3194 % / 0.7721 % ||T1||/||T2|| : 9.5195 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 | | 0.953431 | | 5 3 | 3 1 | 43 | | -0.245901 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.021629 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.022754 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023849 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution (+/-): 0.6831 % / 1.4238 % ||T1||/||T2|| : 6.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 18 | | 0.943490 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | (+) 4603 | 0.035770 | | 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | 0.047231 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.040939 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.048164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029030 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3127417297 8.5101353646 2 0.3353434369 9.1251591049 3 0.8055470114 21.9200492258 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.071813752924555 @@ 8 2 -109.049212045653292 @@ 8 3 -108.579008471216440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9322 % Double Excitation Contribution : 2.0678 % ||T1||/||T2|| : 6.8819 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 | | 0.685419 | | 7 2 | 1 1 | 17 | | -0.685416 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | -0.006347 | | 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006598 | | 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | 0.006347 | | 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006598 | | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.009546 | | 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | -0.006364 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.009546 | | 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | 0.006365 | | 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | -0.006095 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006801 | | 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | 0.006095 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006801 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.005901 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.005901 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007886 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018189 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016365 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013707 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008188 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008986 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008583 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006682 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008089 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.014094 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020917 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014188 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008188 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010068 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008131 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006279 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009536 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008050 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018190 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016365 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013707 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008188 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008987 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008131 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006279 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008583 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006683 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008089 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009537 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008050 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007887 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.014093 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020917 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014188 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008188 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010067 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.005996 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006160 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008028 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007767 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016954 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.007459 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006328 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009858 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.006328 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009058 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016954 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007459 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009058 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008686 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006088 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009858 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.005864 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.005864 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.008383 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008383 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016575 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016575 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011847 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011846 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006491 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.005995 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006160 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008028 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007767 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009857 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.006328 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009857 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006328 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016954 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007459 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009058 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016954 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.007460 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009058 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008685 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006089 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016575 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008382 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.005864 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.005864 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.008382 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016575 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011847 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011846 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006491 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007887 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008188 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006203 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006836 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010745 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006797 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005856 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008188 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.007389 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008131 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007977 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006096 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006022 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007258 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006279 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.007713 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010756 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009791 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007887 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008188 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.007713 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010756 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006798 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009789 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006837 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008188 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.007390 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008131 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007976 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006095 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006024 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007258 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006279 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006204 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010743 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.005752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5525 % Double Excitation Contribution : 2.4475 % ||T1||/||T2|| : 6.3134 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 | | 0.686645 | | 7 2 | 1 1 | 17 | | 0.686645 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.031404 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.032864 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.031404 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.032864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6957 % Double Excitation Contribution : 4.3043 % ||T1||/||T2|| : 4.7151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.677638 | | 7 2 | 2 1 | 18 | | 0.677847 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.043073 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.050691 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.043057 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.050706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041494 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2750011779 7.4831627089 2 0.3114079771 8.4738421109 3 0.7993332073 21.7509630170 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.109554304738921 @@ 8 2 -109.073147505497744 @@ 8 3 -108.585222275245968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4283 % Double Excitation Contribution (+/-): 0.1377 % / 0.4340 % ||T1||/||T2|| : 13.1876 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 | | 0.686772 | | 7 2 | 1 1 | 17 | | 0.686763 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003187 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003325 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003187 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003325 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004647 | | 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | 0.003217 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004647 | | 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | 0.003217 | | 5 4 1 1 | 20 8 1 2 | 20 16 | (-) 1745 | 0.003046 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003410 | | 5 4 1 1 | 7 8 2 2 | 35 16 | (-) 1760 | 0.003047 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003410 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003036 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007575 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007590 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006340 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003936 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004613 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003062 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004105 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009155 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008946 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007343 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004826 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003460 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003285 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007578 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007591 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.006340 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003936 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004614 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003118 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003062 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004105 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003459 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003286 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003036 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008706 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009152 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006164 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008945 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006948 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007343 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004826 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.003869 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003785 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007969 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.003654 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003040 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004384 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003627 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004153 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004390 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005686 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005580 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003596 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003678 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004192 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003193 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003121 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004137 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008119 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004018 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003121 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007620 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005716 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003143 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.003869 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003785 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004391 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003040 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003627 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007968 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003654 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004384 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004153 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007620 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.003596 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005580 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003678 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004192 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003121 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003122 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004137 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008119 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003193 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004018 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005715 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.005686 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003143 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004323 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003884 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005083 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003275 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004051 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003594 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003988 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003788 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003407 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003118 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005130 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003864 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003442 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004323 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003884 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006949 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004051 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005127 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003864 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003275 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003443 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003594 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003988 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003788 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003407 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003118 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008706 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006164 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005084 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2455 % Double Excitation Contribution (+/-): 0.1695 % / 0.5849 % ||T1||/||T2|| : 11.4693 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 | | -0.689878 | | 7 2 | 1 1 | 17 | | 0.689904 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004802 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004802 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004561 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003967 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005512 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009108 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006151 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004168 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005985 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004879 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010747 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.009645 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007903 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005429 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004246 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004090 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005513 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009108 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.006151 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004169 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004246 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004090 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005984 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003566 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004880 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004561 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003967 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008909 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010745 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007401 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009644 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007506 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007903 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005429 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004039 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003907 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003823 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003823 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015344 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008737 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.016390 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005069 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004554 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005812 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005674 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003697 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003644 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005863 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004136 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008331 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004246 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005863 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004039 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003907 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003823 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015344 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003823 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.016390 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005069 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004555 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003697 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005674 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003645 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005863 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004136 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008331 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004246 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005863 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005814 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003967 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004533 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006582 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004243 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003543 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003714 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004090 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004009 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003646 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005457 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003997 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003735 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004561 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003967 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007506 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005456 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003997 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004243 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003733 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003714 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004090 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004008 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003646 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008910 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007401 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004533 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006580 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003566 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.003474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7298 % Double Excitation Contribution (+/-): 0.3039 % / 0.9662 % ||T1||/||T2|| : 8.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.682589 | | 7 2 | 2 1 | 18 | | 0.682493 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | -0.006681 | | 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | -0.006681 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.017915 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005765 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006255 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.021664 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007074 | | 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004548 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006068 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.017915 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005765 | | 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004547 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018955 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006253 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009364 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006069 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004600 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.021663 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007074 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006523 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.006072 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008411 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.006097 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009148 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004827 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007311 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004828 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.011458 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007651 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.008954 | | 6 4 1 2 | 15 4 2 1 | 31 34 | (+) 8980 | 0.005840 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.004856 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005816 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.005144 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.005472 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.006094 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008409 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009150 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007312 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006520 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.011456 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.006073 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.004858 | | 7 1 1 2 | 15 12 1 1 | 15 42 | (+) 16351 | 0.005840 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006781 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005932 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005819 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.005144 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005472 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007654 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.008955 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006024 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016721 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007162 | | 8 1 1 1 | 1 8 1 2 | 1 35 | (+) 21561 | -0.004712 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005554 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006652 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015741 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006510 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005099 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011474 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007480 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010698 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005649 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007459 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011075 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006257 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.008601 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009527 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.009066 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.011099 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007303 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007867 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.011100 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007873 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014737 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.017297 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005464 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007161 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.014736 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006024 | | 8 2 1 2 | 1 13 1 1 | 1 67 | (+) 23353 | -0.004712 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005557 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009367 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006512 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.017303 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005464 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006654 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.005099 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011472 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007481 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010700 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005648 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007458 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011080 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.006258 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.008603 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009530 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.009067 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.011101 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007305 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007869 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.011100 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007873 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004602 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016720 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018962 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.004508 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 : -109.3845554825958146 Iter. 1: Coupled cluster CCSD energy : -109.3320458460422486 Iter. 2: Coupled cluster CCSD energy : -109.3489265030068793 Iter. 3: Coupled cluster CCSD energy : -109.3520295644499214 Iter. 4: Coupled cluster CCSD energy : -109.3533760203845304 Iter. 5: Coupled cluster CCSD energy : -109.3535995191258792 Iter. 6: Coupled cluster CCSD energy : -109.3536422737681733 Iter. 7: Coupled cluster CCSD energy : -109.3536532956702558 Iter. 8: Coupled cluster CCSD energy : -109.3536549538527964 Iter. 9: Coupled cluster CCSD energy : -109.3536547863975414 Iter. 10: Coupled cluster CCSD energy : -109.3536548863768729 Iter. 11: Coupled cluster CCSD energy : -109.3536548760350655 Iter. 12: Coupled cluster CCSD energy : -109.3536548965702195 Iter. 13: Coupled cluster CCSD energy : -109.3536548941534079 CCSD energy converged to within 0.10D-07 is -109.353654894153 Final 2-norm of the CC vector function: 4.72468335D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361394768 Total RSTAR energy: -109.3845554826 Total CCSD energy: -109.3536548942 +--------------------------------------------+ ! 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 0.5741442809 15.6232606204 2 0.5988581370 16.2957588541 3 0.6458282020 17.5738793369 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.779510613222428 @@ 1 2 -108.754796757119450 @@ 1 3 -108.707826692203341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0076 % Double Excitation Contribution : 9.9924 % ||T1||/||T2|| : 3.0013 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 | | 0.926777 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.073844 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.091261 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.073844 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.091261 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.136275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.189745 Printed all double excitations greater than 0.063222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6853 % Double Excitation Contribution : 88.3147 % ||T1||/||T2|| : 0.3638 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 | | 0.205163 | | 1 1 | 2 2 | 29 | | -0.127796 | | 2 2 | 1 1 | 55 | | 0.154577 | | 3 3 | 1 1 | 70 | | 0.154577 | | 5 5 | 1 1 | 85 | | -0.083824 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.343757 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.343757 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.694090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9118 Printed all single excitations greater than 0.068368 Printed all double excitations greater than 0.187952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3533 % Double Excitation Contribution : 9.6467 % ||T1||/||T2|| : 3.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.667180 | | 3 3 | 1 1 | 70 | | 0.667180 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.138426 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.105877 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.138426 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.105877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190109 Printed all double excitations greater than 0.062118 -------------------------- 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 0.5416947528 14.7402640437 2 0.6366981958 17.3254392329 3 0.6673238524 18.1588057408 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.811960141327987 @@ 1 2 -108.716956698308081 @@ 1 3 -108.686331041729460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3871 % Double Excitation Contribution (+/-): 0.3670 % / 1.2458 % ||T1||/||T2|| : 7.8103 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 | | 0.960766 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045213 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6422 % Double Excitation Contribution (+/-): 0.6002 % / 0.7576 % ||T1||/||T2|| : 8.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.673777 | | 3 3 | 1 1 | 70 | | 0.673777 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026932 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.047124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2699 % Double Excitation Contribution (+/-): 0.2840 % / 1.4461 % ||T1||/||T2|| : 7.5365 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 | | 0.886322 | | 5 5 | 1 1 | 85 | | 0.394409 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.038031 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.038031 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.028991 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.028991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026307 ******************************************************************************* -------------------------- 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 0.4734786356 12.8840090687 2 0.5871366051 15.9767997447 3 0.6376787048 17.3521202401 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.880176258548246 @@ 2 2 -108.766518289070021 @@ 2 3 -108.715976189306559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8547 % Double Excitation Contribution : 20.1453 % ||T1||/||T2|| : 1.9910 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 | | 0.873137 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.152166 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.313825 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.157164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.178723 Printed all double excitations greater than 0.089767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8063 % Double Excitation Contribution : 4.1937 % ||T1||/||T2|| : 4.7797 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 | | 0.968047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064576 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045010 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042963 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.042665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4801 % Double Excitation Contribution : 7.5199 % ||T1||/||T2|| : 3.5068 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 | | -0.946183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.060920 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058752 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.098464 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.085343 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.082693 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.057547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192333 Printed all double excitations greater than 0.054845 ******************************************************************************* -------------------------- 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 0.3963501676 10.7852366926 2 0.5681608144 15.4604422138 3 0.6140965297 16.7104166129 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.957304726541679 @@ 2 2 -108.785494079747522 @@ 2 3 -108.739558364409049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5329 % Double Excitation Contribution (+/-): 0.2276 % / 2.2395 % ||T1||/||T2|| : 6.2876 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 | | 0.961301 | | 6 5 | 2 1 | 67 | | 0.197567 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084762 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.044176 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.047499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8731 % Double Excitation Contribution (+/-): 0.2502 % / 0.8767 % ||T1||/||T2|| : 9.3671 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 | | 0.961859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022522 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5418 % Double Excitation Contribution (+/-): 3.5960 % / 22.8622 % ||T1||/||T2|| : 1.6672 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 | | -0.842063 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.171828 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.313737 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.297871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.171513 Printed all double excitations greater than 0.102875 ******************************************************************************* -------------------------- 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 0.4734786356 12.8840090687 2 0.5871366051 15.9767997447 3 0.6376787048 17.3521202401 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.880176258548246 @@ 3 2 -108.766518289070007 @@ 3 3 -108.715976189306602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8547 % Double Excitation Contribution : 20.1453 % ||T1||/||T2|| : 1.9910 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 | | 0.873137 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.313825 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.152166 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.157164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.178723 Printed all double excitations greater than 0.089767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8063 % Double Excitation Contribution : 4.1937 % ||T1||/||T2|| : 4.7797 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 | | 0.968047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045010 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064576 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042963 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.042665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4801 % Double Excitation Contribution : 7.5199 % ||T1||/||T2|| : 3.5068 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 | | -0.946183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.060920 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.098464 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058752 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.082693 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.085343 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.057547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192333 Printed all double excitations greater than 0.054845 ******************************************************************************* -------------------------- 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 0.3963501676 10.7852366926 2 0.5681608144 15.4604422138 3 0.6140965297 16.7104166129 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.957304726541679 @@ 3 2 -108.785494079747508 @@ 3 3 -108.739558364409064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5329 % Double Excitation Contribution (+/-): 0.2276 % / 2.2395 % ||T1||/||T2|| : 6.2876 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 | | 0.961301 | | 7 5 | 2 1 | 67 | | 0.197567 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.044176 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084762 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.047499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8731 % Double Excitation Contribution (+/-): 0.2502 % / 0.8767 % ||T1||/||T2|| : 9.3671 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 | | 0.961859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022522 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5418 % Double Excitation Contribution (+/-): 3.5960 % / 22.8622 % ||T1||/||T2|| : 1.6672 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 | | -0.842063 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.313737 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.171828 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.297871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.171513 Printed all double excitations greater than 0.102875 ******************************************************************************* -------------------------- 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 0.6458285610 17.5738891084 2 0.6566367590 17.8679951348 3 0.7287218316 19.8295297431 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.707826333105544 @@ 4 2 -108.697018135178979 @@ 4 3 -108.624933062507608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5475 % Double Excitation Contribution : 13.4525 % ||T1||/||T2|| : 2.5364 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 | | 0.652978 | | 3 2 | 1 1 | 17 | | 0.652978 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.156201 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.114773 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.114773 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.156201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.186062 Printed all double excitations greater than 0.073355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7198 % Double Excitation Contribution : 8.2802 % ||T1||/||T2|| : 3.3282 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 | | 0.673068 | | 3 2 | 1 1 | 17 | | -0.673068 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.094064 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.094065 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.094065 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.094064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6391 % Double Excitation Contribution : 98.3609 % ||T1||/||T2|| : 0.1291 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 | | -0.040923 | | 3 2 | 1 1 | 17 | | -0.040923 | | 4 1 | 1 2 | 9 | | 0.107557 | | 8 5 | 1 1 | 47 | | -0.025812 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.295546 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.894245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.025606 Printed all double excitations greater than 0.198354 ******************************************************************************* -------------------------- 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 0.5988712040 16.2961144231 2 0.6452254130 17.5574766155 3 0.6484987076 17.6465474916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.754783690199957 @@ 4 2 -108.708429481140442 @@ 4 3 -108.705156186574243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5782 % Double Excitation Contribution (+/-): 0.1072 % / 92.3146 % ||T1||/||T2|| : 0.2863 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 | | -0.191200 | | 3 2 | 1 1 | 17 | | -0.191200 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.470414 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.435858 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.435858 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.470414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.055057 Printed all double excitations greater than 0.192273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3644 % Double Excitation Contribution (+/-): 0.2755 % / 19.3602 % ||T1||/||T2|| : 2.0231 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 | | 0.628917 | | 3 2 | 1 1 | 17 | | -0.628917 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.249169 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.141790 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.141790 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.249169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.179292 Printed all double excitations greater than 0.088624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6037 % Double Excitation Contribution (+/-): 0.2231 % / 2.1732 % ||T1||/||T2|| : 6.3821 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 | | 0.693976 | | 3 2 | 1 1 | 17 | | 0.693976 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.074579 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.074579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030960 ******************************************************************************* -------------------------- 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 0.3113897169 8.4733452248 2 0.5067430670 13.7891802922 3 0.5880011898 16.0003262914 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.042265177281195 @@ 5 2 -108.846911827141398 @@ 5 3 -108.765653704359451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1738 % Double Excitation Contribution : 3.8262 % ||T1||/||T2|| : 5.0136 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 | | -0.680758 | | 7 3 | 1 1 | 73 | | 0.680758 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.039985 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.039985 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.053349 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.045020 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053349 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.045020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3159 % Double Excitation Contribution : 3.6841 % ||T1||/||T2|| : 5.1131 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 | | 0.207267 | | 5 1 | 3 2 | 31 | | 0.252664 | | 6 2 | 1 1 | 57 | | 0.629564 | | 7 3 | 1 1 | 73 | | 0.629564 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.047125 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1345 % Double Excitation Contribution : 5.8655 % ||T1||/||T2|| : 4.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.948974 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.065461 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.049405 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.083991 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.083991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048437 ******************************************************************************* -------------------------- 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 0.2029493042 5.5225314909 2 0.2511362893 6.8337660559 3 0.5651437729 15.3783443389 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.150705589985350 @@ 5 2 -109.102518604899899 @@ 5 3 -108.788511121230982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4048 % Double Excitation Contribution (+/-): 0.1634 % / 0.4318 % ||T1||/||T2|| : 12.9231 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 | | 0.681785 | | 7 3 | 1 1 | 73 | | 0.681785 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003453 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003561 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003453 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003561 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004403 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003444 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004403 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003444 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008739 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004566 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006043 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003942 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003263 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004080 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003248 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004658 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003178 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003248 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003178 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004658 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004436 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006043 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009723 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005431 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003942 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006487 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005302 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003731 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003194 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005163 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008739 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004566 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003263 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004080 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003114 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003154 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003114 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003154 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003305 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004458 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004243 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006578 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003533 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004004 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006578 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004004 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009463 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003404 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004064 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004996 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009463 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004064 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004996 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004687 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003494 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004075 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003600 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003923 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008523 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003557 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005096 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003264 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003445 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003231 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010395 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003527 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009867 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006787 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009867 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006787 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006443 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003786 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003268 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004000 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003305 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004458 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004243 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009463 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004064 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004004 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003600 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003923 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006578 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003533 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004004 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004996 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009463 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003404 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004064 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004996 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004687 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003494 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004075 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006578 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009867 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006787 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003264 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005096 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003445 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006443 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003786 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003268 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003231 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010395 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003527 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009867 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006787 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008523 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003557 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004000 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003248 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003248 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004436 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009723 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005431 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005163 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006487 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005302 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003731 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.0998 % / 0.5576 % ||T1||/||T2|| : 12.2925 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 | | 0.685870 | | 7 3 | 1 1 | 73 | | -0.685870 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003533 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003577 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003533 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003577 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004485 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004485 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008481 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004210 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008028 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013206 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007921 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007000 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003959 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009147 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003277 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006952 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003874 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004932 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004036 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003521 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003826 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004506 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004506 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003554 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008028 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003647 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013206 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003680 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007921 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009147 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003277 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006952 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004932 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004036 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003521 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003826 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007000 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008481 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004210 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003959 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003874 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003432 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004381 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004359 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006395 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003562 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003947 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009681 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003466 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004345 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005037 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004014 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004497 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003654 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004186 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004023 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003885 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008919 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003613 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005060 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003275 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003340 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003306 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003395 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005072 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003258 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010785 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003557 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009747 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006726 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003344 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003980 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003432 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004381 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004359 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004014 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004023 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003885 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006395 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003562 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003947 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009681 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003466 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004345 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005037 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004497 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003654 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004186 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003344 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003275 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003306 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005060 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003340 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005072 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003395 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003258 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010785 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003557 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009747 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006726 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008919 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003613 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003980 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004506 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005139 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003629 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005439 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005677 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004137 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005786 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004174 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004506 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005139 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003629 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003554 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005439 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003647 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003680 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005677 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004137 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005786 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2492 % Double Excitation Contribution (+/-): 0.3356 % / 1.4152 % ||T1||/||T2|| : 7.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.952324 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.042209 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.042209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026464 ******************************************************************************* -------------------------- 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 0.2927436903 7.9659610307 2 0.6209123125 16.8958834974 3 0.7568084337 20.5938050635 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.060911203895458 @@ 6 2 -108.732742581608278 @@ 6 3 -108.596846460424203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1590 % Double Excitation Contribution : 5.8410 % ||T1||/||T2|| : 4.0150 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 | | 0.951044 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.051780 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137085 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.084772 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2400 % Double Excitation Contribution : 4.7600 % ||T1||/||T2|| : 4.4731 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 | | 0.956825 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.055915 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.057694 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.045633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9890 % Double Excitation Contribution : 8.0110 % ||T1||/||T2|| : 3.3886 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 | | -0.255981 | | 6 1 | 2 2 | 18 | | 0.895294 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.121006 | | 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.070308 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.087662 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.069466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.191822 Printed all double excitations greater than 0.056608 ******************************************************************************* -------------------------- 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 0.2468403318 6.7168671080 2 0.6040344014 16.4366121723 3 0.7430140725 20.2184414015 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.106814562321162 @@ 6 2 -108.749620492760116 @@ 6 3 -108.610640821606324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6970 % Double Excitation Contribution (+/-): 0.2411 % / 1.0619 % ||T1||/||T2|| : 8.7031 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 | | 0.970287 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031035 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049312 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.2400 % / 1.0523 % ||T1||/||T2|| : 8.7399 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 | | 0.946742 | | 5 2 | 3 1 | 35 | | -0.270478 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.024755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3063 % Double Excitation Contribution (+/-): 0.2941 % / 2.3996 % ||T1||/||T2|| : 6.0103 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 | | -0.442938 | | 6 1 | 2 2 | 18 | | 0.834548 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.055155 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.044216 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.066077 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | -0.037296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032825 ******************************************************************************* -------------------------- 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 0.2927436903 7.9659610307 2 0.6209123125 16.8958834974 3 0.7568084337 20.5938050635 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.060911203895444 @@ 7 2 -108.732742581608264 @@ 7 3 -108.596846460424203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1590 % Double Excitation Contribution : 5.8410 % ||T1||/||T2|| : 4.0150 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 | | 0.951044 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.051780 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.084772 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137085 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2400 % Double Excitation Contribution : 4.7600 % ||T1||/||T2|| : 4.4731 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 | | 0.956825 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.055915 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.045633 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.057694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9890 % Double Excitation Contribution : 8.0110 % ||T1||/||T2|| : 3.3886 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 | | -0.255981 | | 7 1 | 2 2 | 18 | | 0.895294 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.070308 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.121006 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.087662 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.069466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.191822 Printed all double excitations greater than 0.056608 ******************************************************************************* -------------------------- 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 0.2468403318 6.7168671080 2 0.6040344014 16.4366121723 3 0.7430140725 20.2184414015 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.106814562321162 @@ 7 2 -108.749620492760101 @@ 7 3 -108.610640821606339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6970 % Double Excitation Contribution (+/-): 0.2411 % / 1.0619 % ||T1||/||T2|| : 8.7031 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 | | 0.970287 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026541 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049312 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.2400 % / 1.0523 % ||T1||/||T2|| : 8.7399 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 | | 0.946742 | | 5 3 | 3 1 | 43 | | -0.270478 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.024755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3063 % Double Excitation Contribution (+/-): 0.2941 % / 2.3996 % ||T1||/||T2|| : 6.0103 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 | | -0.442938 | | 7 1 | 2 2 | 18 | | 0.834548 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.055155 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.044216 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | -0.037296 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.066077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032825 ******************************************************************************* -------------------------- 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 0.2929242358 7.9708739249 2 0.3113899334 8.4733511182 3 0.7859125198 21.3857675308 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.060730658347765 @@ 8 2 -109.042264960705296 @@ 8 3 -108.567742374386555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2973 % Double Excitation Contribution : 2.7027 % ||T1||/||T2|| : 6.0000 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 | | 0.682560 | | 7 2 | 1 1 | 17 | | -0.682560 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006652 | | 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006652 | | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008718 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008718 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006613 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006613 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010309 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007543 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021830 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014613 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013417 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011045 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008173 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009190 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008127 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.014715 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021177 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014353 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011045 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009933 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011727 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008425 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011747 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008201 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021830 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014613 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013417 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011045 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008173 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011727 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008425 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009190 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008127 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011747 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008201 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010309 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007543 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.014715 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021177 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014353 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011045 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009933 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007075 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008538 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008672 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019117 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008522 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007969 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013083 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007969 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009856 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019117 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008522 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009856 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008422 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007435 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008588 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013083 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.006729 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.006729 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010228 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010228 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020100 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020100 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013670 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013670 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008541 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007075 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008538 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008672 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013083 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007969 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013083 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007969 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019117 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008522 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009856 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019117 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008522 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009856 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008422 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007435 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008588 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020100 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010228 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.006729 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.006729 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010228 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020100 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013670 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013670 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008541 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010309 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.007173 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011045 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009206 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007764 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011956 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008783 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014014 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008857 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007290 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007543 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011045 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007447 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.007981 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011727 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009012 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007803 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008425 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018520 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011457 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010309 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011045 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007447 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018520 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.007173 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008857 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011457 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008783 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007543 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011045 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009206 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.007981 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011727 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009012 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007803 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008425 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007764 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011956 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014014 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.006576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1739 % Double Excitation Contribution : 3.8261 % ||T1||/||T2|| : 5.0136 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 | | 0.680756 | | 7 2 | 1 1 | 17 | | 0.680756 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053345 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.045023 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053345 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.045023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1999 % Double Excitation Contribution : 7.8001 % ||T1||/||T2|| : 3.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.663242 | | 7 2 | 2 1 | 18 | | 0.663421 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.057654 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.070473 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.057639 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.070487 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.078832 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.064528 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.064514 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.078817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055857 ******************************************************************************* -------------------------- 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 0.2511359056 6.8337556173 2 0.2857196970 7.7748284503 3 0.7809472932 21.2506568420 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.102518988513765 @@ 8 2 -109.067935197193137 @@ 8 3 -108.572707600989787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.0998 % / 0.5576 % ||T1||/||T2|| : 12.2925 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 | | 0.685867 | | 7 2 | 1 1 | 17 | | 0.685867 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003533 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003578 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003533 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003578 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004485 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004485 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006196 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006674 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004997 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003250 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005429 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004129 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010313 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008217 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007134 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004388 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006196 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006674 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004997 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003250 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005429 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004129 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.003555 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010313 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003647 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008217 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003679 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007134 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004388 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003432 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004382 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004359 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009681 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004345 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003946 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004028 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003882 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003562 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005037 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004014 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003466 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004496 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003653 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004188 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006394 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008918 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003612 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005060 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003275 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003306 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003340 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005073 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003344 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003394 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.003258 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010784 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003558 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004137 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009747 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006726 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003980 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003432 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004382 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004359 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003562 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006394 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003946 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004014 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003466 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009681 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004345 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005037 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004496 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003653 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004188 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004028 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003882 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009747 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.003275 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005060 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003340 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005073 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003306 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003394 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003258 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010784 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003558 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003344 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004137 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006726 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008918 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003612 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003980 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004506 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005140 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005109 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006500 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004147 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003524 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003630 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005677 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003349 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003958 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005786 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004508 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003874 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004174 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003607 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006414 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003260 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004506 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005140 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003679 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005677 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003349 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003607 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006414 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004147 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003260 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003630 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003958 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005786 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004508 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003874 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004174 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.003555 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003647 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005109 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006500 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9545 % Double Excitation Contribution (+/-): 0.1222 % / 0.9233 % ||T1||/||T2|| : 9.7289 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 | | -0.687953 | | 7 2 | 1 1 | 17 | | 0.687953 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.026755 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.022644 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.026755 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.022644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9220 % Double Excitation Contribution (+/-): 0.2274 % / 1.8506 % ||T1||/||T2|| : 6.8646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.677640 | | 7 2 | 2 1 | 18 | | 0.677602 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.032712 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.032710 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.029301 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.029303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028831 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 : -109.3536548941534079 Iter. 1: Coupled cluster CC3 energy : -109.3841227676273462 Iter. 2: Coupled cluster CC3 energy : -109.3799674154219588 Iter. 3: Coupled cluster CC3 energy : -109.3809252007768578 Iter. 4: Coupled cluster CC3 energy : -109.3810316920724972 Iter. 5: Coupled cluster CC3 energy : -109.3810572921210991 Iter. 6: Coupled cluster CC3 energy : -109.3810723266339693 Iter. 7: Coupled cluster CC3 energy : -109.3810784125805924 Iter. 8: Coupled cluster CC3 energy : -109.3810792119434865 Iter. 9: Coupled cluster CC3 energy : -109.3810794776520652 Iter. 10: Coupled cluster CC3 energy : -109.3810795216550957 Iter. 11: Coupled cluster CC3 energy : -109.3810795815739709 Iter. 12: Coupled cluster CC3 energy : -109.3810795837810304 CC3 energy converged to within 0.10D-07 is -109.381079583781 Final 2-norm of the CC vector function: 1.23095099D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361394768 Total RSTAR energy: -109.3536548942 Total CC3 energy: -109.3810795838 +--------------------------------------------+ ! 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= 0.645828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5072168772 13.8020733240 2 0.5670552084 15.4303571434 3 0.6058504356 16.4860289770 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.873862706553766 @@ 1 2 -108.814024375404529 @@ 1 3 -108.775229148176308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7201 % Double Excitation Contribution : 96.2799 % ||T1||/||T2|| : 0.1966 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 | | -0.112431 | | 2 2 | 1 1 | 55 | | 0.099016 | | 3 3 | 1 1 | 70 | | 0.099016 | | 5 5 | 1 1 | 85 | | -0.039813 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349211 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349211 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.736245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.038575 Printed all double excitations greater than 0.196245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8533 % Double Excitation Contribution : 10.1467 % ||T1||/||T2|| : 2.9758 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 | | 0.931636 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106605 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106605 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.085149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.189582 Printed all double excitations greater than 0.063708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1469 % Double Excitation Contribution : 93.8531 % ||T1||/||T2|| : 0.2559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | 0.082801 | | 2 2 | 1 1 | 55 | | 0.160775 | | 3 3 | 1 1 | 70 | | -0.160775 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.583497 | | 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.215941 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.583497 | | 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.215941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.049586 Printed all double excitations greater than 0.193756 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= 0.605850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508353 13.832987 2 0.567226 15.434995 3 0.607509 16.531152 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= 0.607509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508309 13.831799 2 0.567222 15.434904 3 0.607445 16.529428 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.773634255359013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7688 % Double Excitation Contribution : 96.2312 % ||T1||/||T2|| : 0.1979 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 | | -0.113393 | | 2 2 | 1 1 | 55 | | 0.099563 | | 3 3 | 1 1 | 70 | | 0.099563 | | 5 5 | 1 1 | 85 | | -0.040058 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349149 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349149 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.735876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.038827 Printed all double excitations greater than 0.196195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9260 % Double Excitation Contribution : 10.0740 % ||T1||/||T2|| : 2.9877 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 | | 0.932078 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106304 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106304 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.085614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.189659 Printed all double excitations greater than 0.063479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0151 % Double Excitation Contribution : 92.9849 % ||T1||/||T2|| : 0.2747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | 0.083082 | | 2 2 | 1 1 | 55 | | 0.173407 | | 3 3 | 1 1 | 70 | | -0.173407 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.579789 | | 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.214986 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.579789 | | 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.214986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9120 Printed all single excitations greater than 0.052972 Printed all double excitations greater than 0.192857 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= 0.567222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509422 13.862067 2 0.567389 15.439437 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= 0.567389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509417 13.861950 2 0.567389 15.439428 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.813691028424643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8185 % Double Excitation Contribution : 96.1815 % ||T1||/||T2|| : 0.1993 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 | | -0.114416 | | 2 2 | 1 1 | 55 | | 0.100093 | | 3 3 | 1 1 | 70 | | 0.100093 | | 5 5 | 1 1 | 85 | | -0.040309 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349102 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349102 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.735506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9052 Printed all single excitations greater than 0.039082 Printed all double excitations greater than 0.196144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9894 % Double Excitation Contribution : 10.0106 % ||T1||/||T2|| : 2.9982 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 | | 0.932448 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106016 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106016 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.086187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063279 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510971 13.904234 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510933 13.903188 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.870146808201810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8884 % Double Excitation Contribution : 96.1116 % ||T1||/||T2|| : 0.2011 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 | | -0.115677 | | 2 2 | 1 1 | 55 | | 0.100903 | | 3 3 | 1 1 | 70 | | 0.100903 | | 5 5 | 1 1 | 85 | | -0.040719 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349053 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349053 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.734977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.039438 Printed all double excitations greater than 0.196073 -------------------------- 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= 0.667324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5340695827 14.5327726085 2 0.6219803018 16.9249449634 3 0.6592709800 17.9396759349 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.847010001124971 @@ 1 2 -108.759099281977186 @@ 1 3 -108.721808603794358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8949 % Double Excitation Contribution (+/-): 0.4749 % / 1.6303 % ||T1||/||T2|| : 6.8193 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 | | 0.957845 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.052000 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.052000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8674 % Double Excitation Contribution (+/-): 2.1264 % / 1.0062 % ||T1||/||T2|| : 5.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.674407 | | 3 3 | 1 1 | 70 | | 0.674407 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.121979 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035742 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4005 % Double Excitation Contribution (+/-): 0.5235 % / 2.0760 % ||T1||/||T2|| : 6.1212 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 | | 0.876384 | | 5 5 | 1 1 | 85 | | 0.417686 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.040519 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.042333 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.042333 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.045549 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.045549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032246 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= 0.659271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534097 14.533524 2 0.622028 16.926244 3 0.659305 17.940599 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.721774679919221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8963 % Double Excitation Contribution (+/-): 0.4745 % / 1.6292 % ||T1||/||T2|| : 6.8218 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 | | 0.957864 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051978 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8677 % Double Excitation Contribution (+/-): 2.1262 % / 1.0061 % ||T1||/||T2|| : 5.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.674383 | | 3 3 | 1 1 | 70 | | 0.674383 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.121968 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035740 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4023 % Double Excitation Contribution (+/-): 0.5231 % / 2.0747 % ||T1||/||T2|| : 6.1233 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 | | 0.876394 | | 5 5 | 1 1 | 85 | | 0.417678 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.040509 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.042319 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.042319 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.045529 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.045529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032235 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= 0.622028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534232 14.537204 2 0.622388 16.936036 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= 0.622388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534232 14.537203 2 0.622386 16.935982 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.758693678670426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9047 % Double Excitation Contribution (+/-): 0.4726 % / 1.6227 % ||T1||/||T2|| : 6.8357 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 | | 0.957956 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051847 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9399 % Double Excitation Contribution (+/-): 2.0607 % / 0.9994 % ||T1||/||T2|| : 5.6284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.674567 | | 3 3 | 1 1 | 70 | | 0.674567 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.119587 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035351 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034986 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534540 14.545563 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534540 14.545561 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.846540027257177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9240 % Double Excitation Contribution (+/-): 0.4685 % / 1.6076 % ||T1||/||T2|| : 6.8679 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 | | 0.958160 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051552 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028817 ******************************************************************************* -------------------------- 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= 0.637679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4506316593 12.2623112178 2 0.5704046981 15.5215013952 3 0.6006452363 16.3443882989 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.930447924504179 @@ 2 2 -108.810674885678736 @@ 2 3 -108.780434347478220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9899 % Double Excitation Contribution : 39.0101 % ||T1||/||T2|| : 1.2504 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 | | 0.760617 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.205873 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.453270 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.268075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.156192 Printed all double excitations greater than 0.124916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4463 % Double Excitation Contribution : 5.5537 % ||T1||/||T2|| : 4.1238 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 | | 0.961068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077939 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.057076 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9715 % Double Excitation Contribution : 66.0285 % ||T1||/||T2|| : 0.7173 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 | | -0.243959 | | 6 5 | 1 1 | 66 | | 0.510771 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.355530 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.267386 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.607432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.116570 Printed all double excitations greater than 0.162516 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= 0.600645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451115 12.275468 2 0.570796 15.532148 3 0.601823 16.376438 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= 0.601823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451099 12.275019 2 0.570785 15.531849 3 0.601794 16.375659 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.779285152436216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3407 % Double Excitation Contribution : 38.6593 % ||T1||/||T2|| : 1.2596 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 | | 0.762850 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204997 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.451063 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.266315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.156641 Printed all double excitations greater than 0.124353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4688 % Double Excitation Contribution : 5.5312 % ||T1||/||T2|| : 4.1327 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 | | 0.961185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077762 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056916 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052424 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194390 Printed all double excitations greater than 0.047037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1538 % Double Excitation Contribution : 65.8462 % ||T1||/||T2|| : 0.7202 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 | | -0.254328 | | 6 5 | 1 1 | 66 | | 0.507566 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.358957 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.263769 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.605314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.116883 Printed all double excitations greater than 0.162291 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= 0.570785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451491 12.285704 2 0.571101 15.540441 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= 0.571101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451487 12.285595 2 0.571098 15.540363 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.809981743833717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6307 % Double Excitation Contribution : 38.3693 % ||T1||/||T2|| : 1.2674 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 | | 0.764692 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204296 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.449233 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.264809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.157010 Printed all double excitations greater than 0.123886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4822 % Double Excitation Contribution : 5.5178 % ||T1||/||T2|| : 4.1380 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 | | 0.961253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077608 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056775 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052271 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194404 Printed all double excitations greater than 0.046980 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452906 12.324188 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452890 12.323754 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.928189928265169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6689 % Double Excitation Contribution : 37.3311 % ||T1||/||T2|| : 1.2957 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 | | 0.771254 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.201752 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.442619 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.259432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.158327 Printed all double excitations greater than 0.122198 ******************************************************************************* -------------------------- 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= 0.614097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913039303 10.6479215907 2 0.5162508189 14.0478993810 3 0.5532409499 15.0544520493 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.989775653465841 @@ 2 2 -108.864828764911309 @@ 2 3 -108.827838633847776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution (+/-): 0.2730 % / 4.1053 % ||T1||/||T2|| : 4.6733 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 | | 0.951708 | | 6 5 | 2 1 | 67 | | 0.196574 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.128541 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048384 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.086629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1973 % Double Excitation Contribution (+/-): 18.9148 % / 72.8879 % ||T1||/||T2|| : 0.2988 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 | | 0.096230 | | 2 1 | 1 2 | 16 | | -0.239749 | | 6 5 | 1 1 | 66 | | -0.074395 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.410857 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.563903 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.557810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.057262 Printed all double excitations greater than 0.191627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0371 % Double Excitation Contribution (+/-): 0.4423 % / 1.5205 % ||T1||/||T2|| : 7.0672 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 | | 0.963036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028629 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.033242 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047552 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.037935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028020 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= 0.553241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391568 10.655099 2 0.518483 14.108637 3 0.553852 15.071078 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= 0.553852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391569 10.655127 2 0.518463 14.108086 3 0.553848 15.070959 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.827232005616935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6906 % Double Excitation Contribution (+/-): 0.2723 % / 4.0371 % ||T1||/||T2|| : 4.7122 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 | | 0.952075 | | 6 5 | 2 1 | 67 | | 0.196528 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.127183 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048240 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.085383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195643 Printed all double excitations greater than 0.041518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5108 % Double Excitation Contribution (+/-): 18.6411 % / 72.8480 % ||T1||/||T2|| : 0.3050 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 | | 0.101076 | | 2 1 | 1 2 | 16 | | -0.244384 | | 6 5 | 1 1 | 66 | | -0.073544 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.407748 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.562889 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.558989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.058347 Printed all double excitations greater than 0.191300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1293 % Double Excitation Contribution (+/-): 0.4156 % / 1.4551 % ||T1||/||T2|| : 7.2427 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 | | 0.963182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028502 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.029591 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043911 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.027766 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027354 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= 0.518463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391715 10.659116 2 0.519713 14.142114 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= 0.519713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391717 10.659169 2 0.519673 14.141020 Converged root to diff. 0.000040 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.861406629956164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7274 % Double Excitation Contribution (+/-): 0.2718 % / 4.0009 % ||T1||/||T2|| : 4.7334 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 | | 0.952271 | | 6 5 | 2 1 | 67 | | 0.196500 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.126455 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048157 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.084725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6913 % Double Excitation Contribution (+/-): 18.4813 % / 72.8274 % ||T1||/||T2|| : 0.3085 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 | | 0.103492 | | 2 1 | 1 2 | 16 | | -0.247096 | | 6 5 | 1 1 | 66 | | -0.073133 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.405922 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.562298 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.559657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.058962 Printed all double excitations greater than 0.191111 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392226 10.673003 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392226 10.673023 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.988853208671031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8504 % Double Excitation Contribution (+/-): 0.2708 % / 3.8788 % ||T1||/||T2|| : 4.8061 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 | | 0.952928 | | 6 5 | 2 1 | 67 | | 0.196416 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.123972 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047838 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.082486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040741 ******************************************************************************* -------------------------- 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= 0.637679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4506316593 12.2623112178 2 0.5704046981 15.5215013952 3 0.6006452363 16.3443882989 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.930447924504179 @@ 3 2 -108.810674885678750 @@ 3 3 -108.780434347478220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9899 % Double Excitation Contribution : 39.0101 % ||T1||/||T2|| : 1.2504 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 | | 0.760617 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.453270 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.205873 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.268075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.156192 Printed all double excitations greater than 0.124916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4463 % Double Excitation Contribution : 5.5537 % ||T1||/||T2|| : 4.1238 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 | | 0.961068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.057076 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077939 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9715 % Double Excitation Contribution : 66.0285 % ||T1||/||T2|| : 0.7173 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 | | -0.243959 | | 7 5 | 1 1 | 66 | | 0.510771 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.355530 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.607432 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.267386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.116570 Printed all double excitations greater than 0.162516 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= 0.600645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451115 12.275468 2 0.570796 15.532148 3 0.601823 16.376438 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= 0.601823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451099 12.275019 2 0.570785 15.531849 3 0.601794 16.375659 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.779285152436231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3407 % Double Excitation Contribution : 38.6593 % ||T1||/||T2|| : 1.2596 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 | | 0.762850 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.451063 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204997 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.266315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.156641 Printed all double excitations greater than 0.124353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4688 % Double Excitation Contribution : 5.5312 % ||T1||/||T2|| : 4.1327 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 | | 0.961185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056916 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077762 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052424 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194390 Printed all double excitations greater than 0.047037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1538 % Double Excitation Contribution : 65.8462 % ||T1||/||T2|| : 0.7202 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 | | -0.254328 | | 7 5 | 1 1 | 66 | | 0.507566 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.358957 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.605314 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.263769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.116883 Printed all double excitations greater than 0.162291 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= 0.570785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451491 12.285704 2 0.571101 15.540441 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= 0.571101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451487 12.285595 2 0.571098 15.540363 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.809981743833745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6307 % Double Excitation Contribution : 38.3693 % ||T1||/||T2|| : 1.2674 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 | | 0.764692 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.449233 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204296 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.264809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.157010 Printed all double excitations greater than 0.123886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4822 % Double Excitation Contribution : 5.5178 % ||T1||/||T2|| : 4.1380 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 | | 0.961253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056775 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077608 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052271 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194404 Printed all double excitations greater than 0.046980 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452906 12.324188 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452890 12.323754 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.928189928265169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6689 % Double Excitation Contribution : 37.3311 % ||T1||/||T2|| : 1.2957 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 | | 0.771254 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.442619 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.201752 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.259432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.158327 Printed all double excitations greater than 0.122198 ******************************************************************************* -------------------------- 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= 0.614097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913039303 10.6479215907 2 0.5162508189 14.0478993810 3 0.5532409499 15.0544520493 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.989775653465855 @@ 3 2 -108.864828764911309 @@ 3 3 -108.827838633847804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution (+/-): 0.2730 % / 4.1053 % ||T1||/||T2|| : 4.6733 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 | | 0.951708 | | 7 5 | 2 1 | 67 | | 0.196574 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048384 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.128541 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.086629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1973 % Double Excitation Contribution (+/-): 18.9148 % / 72.8879 % ||T1||/||T2|| : 0.2988 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 | | 0.096230 | | 3 1 | 1 2 | 16 | | -0.239749 | | 7 5 | 1 1 | 66 | | -0.074395 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.563903 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.410857 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.557810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.057262 Printed all double excitations greater than 0.191627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0371 % Double Excitation Contribution (+/-): 0.4423 % / 1.5205 % ||T1||/||T2|| : 7.0672 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 | | 0.963036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028629 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047552 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.033242 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.037935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028020 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= 0.553241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391568 10.655099 2 0.518483 14.108637 3 0.553852 15.071078 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= 0.553852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391569 10.655127 2 0.518463 14.108086 3 0.553848 15.070959 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.827232005616963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6906 % Double Excitation Contribution (+/-): 0.2723 % / 4.0371 % ||T1||/||T2|| : 4.7122 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 | | 0.952075 | | 7 5 | 2 1 | 67 | | 0.196528 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048240 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.127183 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.085383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195643 Printed all double excitations greater than 0.041518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5108 % Double Excitation Contribution (+/-): 18.6411 % / 72.8480 % ||T1||/||T2|| : 0.3050 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 | | 0.101076 | | 3 1 | 1 2 | 16 | | -0.244384 | | 7 5 | 1 1 | 66 | | -0.073544 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.562889 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.407748 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.558989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.058347 Printed all double excitations greater than 0.191300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1293 % Double Excitation Contribution (+/-): 0.4156 % / 1.4551 % ||T1||/||T2|| : 7.2427 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 | | 0.963182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028502 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.027766 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043911 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.029591 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.036860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027354 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= 0.518463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391715 10.659116 2 0.519713 14.142114 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= 0.519713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391717 10.659169 2 0.519673 14.141020 Converged root to diff. 0.000040 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.861406629956164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7274 % Double Excitation Contribution (+/-): 0.2718 % / 4.0009 % ||T1||/||T2|| : 4.7334 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 | | 0.952271 | | 7 5 | 2 1 | 67 | | 0.196500 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048157 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.126455 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.084725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6913 % Double Excitation Contribution (+/-): 18.4813 % / 72.8274 % ||T1||/||T2|| : 0.3085 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 | | 0.103492 | | 3 1 | 1 2 | 16 | | -0.247096 | | 7 5 | 1 1 | 66 | | -0.073133 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.562298 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.405922 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.559657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.058962 Printed all double excitations greater than 0.191111 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392226 10.673003 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392226 10.673023 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.988853208671031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8504 % Double Excitation Contribution (+/-): 0.2708 % / 3.8788 % ||T1||/||T2|| : 4.8061 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 | | 0.952928 | | 7 5 | 2 1 | 67 | | 0.196416 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047838 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.123972 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.082486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040741 ******************************************************************************* -------------------------- 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= 0.728722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6021863412 16.3863238976 2 0.6227376869 16.9455544600 3 0.6334371522 17.2367017202 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.778893242535588 @@ 4 2 -108.758341896892219 @@ 4 3 -108.747642431623603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5824 % Double Excitation Contribution : 97.4176 % ||T1||/||T2|| : 0.1628 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 | | 0.101734 | | 3 2 | 1 1 | 17 | | 0.101734 | | 4 1 | 1 2 | 9 | | 0.060876 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.199484 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.876230 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.209139 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.209168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.032140 Printed all double excitations greater than 0.197401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5369 % Double Excitation Contribution : 37.4631 % ||T1||/||T2|| : 1.2920 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 | | 0.553899 | | 3 2 | 1 1 | 17 | | 0.553899 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.187989 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.335148 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.335167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.158161 Printed all double excitations greater than 0.122414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9246 % Double Excitation Contribution : 26.0754 % ||T1||/||T2|| : 1.6838 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 | | 0.603233 | | 3 2 | 1 1 | 17 | | -0.603233 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.217685 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.217686 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.217686 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.217685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.171959 Printed all double excitations greater than 0.102128 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= 0.633437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606373 16.500242 2 0.624066 16.981694 3 0.634668 17.270201 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= 0.634668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606321 16.498835 2 0.624050 16.981259 3 0.634654 17.269805 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.746425916422567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5564 % Double Excitation Contribution : 96.4436 % ||T1||/||T2|| : 0.1920 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 | | 0.122638 | | 3 2 | 1 1 | 17 | | 0.122638 | | 4 1 | 1 2 | 9 | | 0.061889 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201446 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.869485 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.209936 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.037717 Printed all double excitations greater than 0.196411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6662 % Double Excitation Contribution : 37.3338 % ||T1||/||T2|| : 1.2956 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 | | 0.554552 | | 3 2 | 1 1 | 17 | | 0.554552 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.219743 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.325907 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.326004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.158324 Printed all double excitations greater than 0.122203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1121 % Double Excitation Contribution : 24.8879 % ||T1||/||T2|| : 1.7372 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 | | 0.608130 | | 3 2 | 1 1 | 17 | | -0.608130 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.211337 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.211339 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.211339 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.211338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.173334 Printed all double excitations greater than 0.099776 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= 0.624050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606765 16.510920 2 0.624196 16.985231 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= 0.624196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606759 16.510755 2 0.624194 16.985180 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.756885694067947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6893 % Double Excitation Contribution : 96.3107 % ||T1||/||T2|| : 0.1957 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 | | 0.125236 | | 3 2 | 1 1 | 17 | | 0.125235 | | 4 1 | 1 2 | 9 | | 0.061968 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201413 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.868469 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.210354 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.038415 Printed all double excitations greater than 0.196276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6258 % Double Excitation Contribution : 37.3742 % ||T1||/||T2|| : 1.2945 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 | | 0.554381 | | 3 2 | 1 1 | 17 | | 0.554381 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.223555 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.325211 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.325389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.158273 Printed all double excitations greater than 0.122269 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607475 16.530233 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607446 16.529433 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.773634072320618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9147 % Double Excitation Contribution : 96.0853 % ||T1||/||T2|| : 0.2018 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 | | 0.129519 | | 3 2 | 1 1 | 17 | | 0.129519 | | 4 1 | 1 2 | 9 | | 0.062133 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201717 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.867077 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.210071 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.039571 Printed all double excitations greater than 0.196046 ******************************************************************************* -------------------------- 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= 0.648499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5107582448 13.8984388381 2 0.5598515420 15.2343354111 3 0.5873952681 15.9838383225 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.870321338964814 @@ 4 2 -108.821228041736788 @@ 4 3 -108.793684315712156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3436 % Double Excitation Contribution (+/-): 0.0854 % / 98.5710 % ||T1||/||T2|| : 0.1167 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 | | -0.078088 | | 3 2 | 1 1 | 17 | | -0.078088 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.480077 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458231 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458231 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.480077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.023183 Printed all double excitations greater than 0.198652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8268 % Double Excitation Contribution (+/-): 0.2748 % / 93.8984 % ||T1||/||T2|| : 0.2487 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 | | -0.166661 | | 3 2 | 1 1 | 17 | | 0.166661 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.314637 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.441636 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424294 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424294 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.441636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.048277 Printed all double excitations greater than 0.194086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2684 % Double Excitation Contribution (+/-): 0.6511 % / 94.0805 % ||T1||/||T2|| : 0.2358 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 | | -0.158362 | | 3 2 | 1 1 | 17 | | 0.158362 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.259254 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.804316 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.235050 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.235050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.045906 Printed all double excitations greater than 0.194660 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= 0.587395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512437 13.944110 2 0.562017 15.293252 3 0.589686 16.046163 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= 0.589686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512375 13.942441 2 0.561940 15.291167 3 0.589604 16.043935 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.791475798305768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3686 % Double Excitation Contribution (+/-): 0.0854 % / 98.5460 % ||T1||/||T2|| : 0.1178 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 | | -0.078858 | | 3 2 | 1 1 | 17 | | -0.078858 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479978 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458073 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458073 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.023397 Printed all double excitations greater than 0.198627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1635 % Double Excitation Contribution (+/-): 0.2712 % / 93.5653 % ||T1||/||T2|| : 0.2563 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 | | -0.171461 | | 3 2 | 1 1 | 17 | | 0.171461 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.299922 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.444707 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424390 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424390 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.444707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.049653 Printed all double excitations greater than 0.193739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4009 % Double Excitation Contribution (+/-): 0.6566 % / 93.9425 % ||T1||/||T2|| : 0.2389 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 | | -0.160463 | | 3 2 | 1 1 | 17 | | 0.160463 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.260200 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.809900 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.227314 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.227314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.046480 Printed all double excitations greater than 0.194524 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= 0.561940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513116 13.962608 2 0.562884 15.316844 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= 0.562884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513092 13.961931 2 0.562854 15.316032 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.818225755120793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3788 % Double Excitation Contribution (+/-): 0.0854 % / 98.5357 % ||T1||/||T2|| : 0.1182 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 | | -0.079170 | | 3 2 | 1 1 | 17 | | -0.079170 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479949 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.457998 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.457998 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.023485 Printed all double excitations greater than 0.198616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3139 % Double Excitation Contribution (+/-): 0.2696 % / 93.4164 % ||T1||/||T2|| : 0.2596 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 | | -0.173562 | | 3 2 | 1 1 | 17 | | 0.173562 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.293307 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.446023 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424414 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424414 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.446023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.050255 Printed all double excitations greater than 0.193583 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514394 13.997370 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514361 13.996463 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.866719019902234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4011 % Double Excitation Contribution (+/-): 0.0854 % / 98.5134 % ||T1||/||T2|| : 0.1192 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 | | -0.079848 | | 3 2 | 1 1 | 17 | | -0.079848 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479885 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.457858 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.457858 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.023674 Printed all double excitations greater than 0.198594 ******************************************************************************* -------------------------- 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= 0.588001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3021209617 8.2211295670 2 0.4660454155 12.6817408598 3 0.5797849313 15.7767505240 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.078958622069891 @@ 5 2 -108.915034168304359 @@ 5 3 -108.801294652508332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7932 % Double Excitation Contribution : 4.2068 % ||T1||/||T2|| : 4.7719 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 | | -0.681060 | | 7 3 | 1 1 | 73 | | 0.681060 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065598 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050628 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065598 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0317 % Double Excitation Contribution : 3.9683 % ||T1||/||T2|| : 4.9194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 2 | 31 | | 0.215538 | | 6 2 | 1 1 | 57 | | 0.647899 | | 7 3 | 1 1 | 73 | | 0.647899 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047418 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052549 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047418 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3530 % Double Excitation Contribution : 7.6470 % ||T1||/||T2|| : 3.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.940125 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.078064 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.057489 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.097694 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.097694 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056976 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055306 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= 0.579785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302208 8.223505 2 0.466272 12.687908 3 0.579817 15.777611 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.801263019474746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7944 % Double Excitation Contribution : 4.2056 % ||T1||/||T2|| : 4.7726 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 | | -0.681061 | | 7 3 | 1 1 | 73 | | 0.681061 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065559 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050610 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065559 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0322 % Double Excitation Contribution : 3.9678 % ||T1||/||T2|| : 4.9197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 2 | 31 | | 0.215671 | | 6 2 | 1 1 | 57 | | 0.647837 | | 7 3 | 1 1 | 73 | | 0.647837 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047388 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052541 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047388 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3588 % Double Excitation Contribution : 7.6412 % ||T1||/||T2|| : 3.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.940161 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.078016 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.057458 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.097649 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.097649 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056960 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055286 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= 0.466272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303348 8.254517 2 0.469160 12.766503 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= 0.469160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303322 8.253801 2 0.469097 12.764767 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.911983011263473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8132 % Double Excitation Contribution : 4.1868 % ||T1||/||T2|| : 4.7838 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 | | -0.681063 | | 7 3 | 1 1 | 73 | | 0.681063 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.064889 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050402 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.064889 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0318 % Double Excitation Contribution : 3.9682 % ||T1||/||T2|| : 4.9194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 2 | 31 | | 0.217557 | | 6 2 | 1 1 | 57 | | 0.646901 | | 7 3 | 1 1 | 73 | | 0.646901 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046936 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052397 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.046936 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304796 8.293908 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304784 8.293590 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.076295751650193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8373 % Double Excitation Contribution : 4.1627 % ||T1||/||T2|| : 4.7982 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 | | -0.681070 | | 7 3 | 1 1 | 73 | | 0.681070 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.064058 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050135 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.064058 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040805 ******************************************************************************* -------------------------- 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= 0.565144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035467899 5.5387899037 2 0.2477891446 6.7426856157 3 0.5571682020 15.1613180136 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.177532793915972 @@ 5 2 -109.133290439220502 @@ 5 3 -108.823911381803669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.1701 % / 0.5021 % ||T1||/||T2|| : 12.1565 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 | | 0.683456 | | 7 3 | 1 1 | 73 | | 0.683456 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003504 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003493 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003504 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003493 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004623 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003474 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004623 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003474 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010879 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005446 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008205 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004915 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004100 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004349 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003395 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003318 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005274 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004066 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003395 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004066 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003318 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005274 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008205 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009363 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004530 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004915 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006918 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005604 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003930 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003411 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004842 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010879 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005446 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004100 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003406 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004726 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004361 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007262 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003743 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007262 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010243 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003608 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004220 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005169 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010243 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004220 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005169 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005289 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003931 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004212 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004147 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004626 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009789 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004004 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005268 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003369 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003473 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003852 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003774 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011745 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003953 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010613 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006999 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010613 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006999 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006784 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003876 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003443 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004210 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003406 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004726 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004361 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010243 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004220 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004147 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004626 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007262 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003743 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005169 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003608 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004220 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005169 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005289 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003931 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004212 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007262 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010613 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006999 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003369 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005268 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003473 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006784 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003876 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003443 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003852 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003774 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011745 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003953 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010613 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006999 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009789 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004004 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004210 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003395 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003395 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009363 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004530 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004842 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006918 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005604 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003930 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2835 % Double Excitation Contribution (+/-): 0.1158 % / 0.6007 % ||T1||/||T2|| : 11.7714 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 | | 0.687412 | | 7 3 | 1 1 | 73 | | -0.687412 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003436 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003463 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003436 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003463 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004619 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003451 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004619 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003451 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010572 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005105 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005753 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012479 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006474 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006462 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004889 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009540 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007136 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004127 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005095 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004207 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003818 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004139 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005050 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005050 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005586 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005753 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004321 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012479 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004733 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006474 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009540 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007136 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005095 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004207 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003818 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004139 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006462 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010572 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005105 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004889 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004127 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003512 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004571 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007008 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003737 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003977 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010378 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003639 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004466 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005203 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004167 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004804 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004047 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004288 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004574 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004471 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010049 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003997 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005170 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003513 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004027 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005301 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004321 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.012098 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003963 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010475 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006929 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003439 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004205 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003512 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004571 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004167 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004574 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004471 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007008 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003737 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003977 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010378 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003639 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004466 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005203 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004804 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004047 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004288 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003439 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003513 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005170 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005301 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004027 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004321 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.012098 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003963 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010475 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006929 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010049 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003997 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004205 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004878 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005546 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004057 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006210 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005767 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004501 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006262 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004322 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004878 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005546 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004057 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005586 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006210 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004321 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004733 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005767 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004501 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006262 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5689 % Double Excitation Contribution (+/-): 0.4396 % / 1.9915 % ||T1||/||T2|| : 6.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.948192 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048532 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048532 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033021 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.031193 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033021 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.031193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031184 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= 0.557168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203578 5.539640 2 0.247852 6.744394 3 0.557193 15.162005 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.823886130753394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.1701 % / 0.5021 % ||T1||/||T2|| : 12.1566 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 | | 0.683455 | | 7 3 | 1 1 | 73 | | 0.683455 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003504 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003493 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003504 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003493 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004623 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003474 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004623 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003474 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010879 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005446 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008205 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004915 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004100 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004349 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003395 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003318 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005274 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004066 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003395 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004066 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003318 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005274 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008205 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009363 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004530 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004915 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006918 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005604 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003930 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003411 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004842 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010879 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005446 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004100 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003406 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004726 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004361 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007262 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003743 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007262 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010243 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003608 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004220 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005169 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010243 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004220 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005169 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005289 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003931 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004212 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004147 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004626 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009788 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004003 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005268 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003369 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003473 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003852 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003774 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011745 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003953 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010613 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006999 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010613 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006999 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006784 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003876 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003443 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004210 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003406 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004726 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004361 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010243 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004220 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004147 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004626 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007262 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003743 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005169 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003608 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004220 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005169 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005289 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003931 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004212 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007262 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010613 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006999 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003369 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005268 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003473 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006784 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003876 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003443 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003852 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003774 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011745 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003953 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010613 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006999 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009788 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004003 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004210 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003395 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003395 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009363 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004530 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004842 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006918 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005604 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003930 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2837 % Double Excitation Contribution (+/-): 0.1157 % / 0.6005 % ||T1||/||T2|| : 11.7733 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 | | 0.687410 | | 7 3 | 1 1 | 73 | | -0.687410 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003436 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003463 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003436 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003463 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004618 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003451 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004618 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003451 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010566 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005104 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005753 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012483 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006476 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006463 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004884 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009537 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007135 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004125 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005094 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004207 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003817 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004138 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005050 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005050 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005584 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005753 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004318 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012483 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004731 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006476 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009537 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007135 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005094 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004207 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003817 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004138 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006463 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010566 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005104 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004884 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004125 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003512 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004571 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007006 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003737 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003976 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010375 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003639 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004466 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005203 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004167 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004802 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004045 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004288 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004579 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004469 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010045 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003996 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005169 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003512 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004022 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005301 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004314 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.012091 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003962 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010471 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006929 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003438 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004205 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003512 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004571 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004167 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004579 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004469 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007006 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003737 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003976 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010375 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003639 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004466 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005203 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004802 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004045 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004288 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003438 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003512 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005169 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005301 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004022 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004314 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.012091 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003962 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010471 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006929 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010045 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003996 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004205 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004878 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005545 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004055 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006206 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005766 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004500 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006260 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004322 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004878 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005545 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004055 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005584 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006206 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004318 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004731 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005766 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004500 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006260 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5706 % Double Excitation Contribution (+/-): 0.4393 % / 1.9902 % ||T1||/||T2|| : 6.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.948215 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048510 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048510 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033014 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.031184 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033014 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.031184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197556 Printed all double excitations greater than 0.031173 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= 0.247852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204829 5.573669 2 0.249857 6.798942 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= 0.249857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204823 5.573504 2 0.249846 6.798659 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.131233460216365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3341 % Double Excitation Contribution (+/-): 0.1691 % / 0.4968 % ||T1||/||T2|| : 12.2139 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 | | 0.683276 | | 7 3 | 1 1 | 73 | | 0.683276 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003513 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003505 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003513 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003505 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004612 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003475 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004612 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003475 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010740 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005389 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008064 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004854 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004016 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004321 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003388 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003267 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005207 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003943 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003388 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003943 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003267 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005207 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008064 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009381 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004580 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004854 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006838 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005564 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003907 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003393 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004874 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010740 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005389 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004016 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004321 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003402 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004713 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004358 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007208 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003731 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007208 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010191 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003594 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004213 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005161 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010191 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004213 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005161 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005246 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003894 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004200 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004105 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004559 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009667 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003965 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005264 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003366 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003477 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003793 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003668 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011636 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003924 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010563 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006989 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010563 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006989 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006755 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003872 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003436 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004198 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003402 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004713 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004358 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010191 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004213 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004105 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004559 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007208 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003731 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005161 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010191 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003594 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004213 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005161 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005246 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003894 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004200 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007208 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010563 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006989 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003366 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005264 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003477 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006755 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003872 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003436 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003793 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003668 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011636 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003924 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010563 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006989 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009667 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003965 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004198 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003388 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003388 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009381 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004580 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004874 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006838 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005564 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003907 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.1143 % / 0.5974 % ||T1||/||T2|| : 11.8111 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 | | 0.687256 | | 7 3 | 1 1 | 73 | | -0.687256 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003449 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003475 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003449 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003475 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004616 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004616 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010428 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005044 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005921 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012602 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006612 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006542 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004797 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009471 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007114 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004091 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005078 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004195 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004117 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004986 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004986 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005438 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005921 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004267 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012602 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004654 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006612 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009471 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007114 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005078 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004195 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004117 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006542 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010428 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005044 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004797 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004091 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003509 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004561 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004444 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006947 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003729 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003976 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010321 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003629 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004461 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005195 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004161 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004773 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004010 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004279 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004537 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004417 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009946 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003966 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005170 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003499 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003967 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005291 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004194 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011997 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003936 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010412 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006917 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003430 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004190 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003509 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004561 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004444 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004161 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004537 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004417 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006947 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003729 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003976 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010321 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003629 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004461 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005195 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004773 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004010 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004279 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003430 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003499 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005170 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005291 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003967 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004194 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011997 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003936 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010412 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006917 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009946 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003966 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004855 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005518 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004023 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006137 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005760 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004473 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006228 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004314 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004855 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005518 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004023 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005438 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006137 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004267 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004654 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005760 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004473 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006228 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003375 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204988 5.578001 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204987 5.577988 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.176092297611262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3350 % Double Excitation Contribution (+/-): 0.1689 % / 0.4961 % ||T1||/||T2|| : 12.2222 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 | | 0.683265 | | 7 3 | 1 1 | 73 | | 0.683265 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003512 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003506 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003512 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003506 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004611 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003473 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004611 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003473 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010720 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005381 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008045 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004845 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004010 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004316 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003386 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005198 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003931 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003386 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003931 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005198 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008045 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009382 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004584 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004845 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006823 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005556 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003902 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003389 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004878 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010720 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005381 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004010 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004316 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003401 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004710 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004358 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007202 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003730 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007202 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010183 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003593 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004212 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005160 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010183 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004212 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005160 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005240 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003890 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004198 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004099 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004552 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009655 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003961 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005263 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003365 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003477 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003788 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003658 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011626 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003920 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010557 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006988 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010557 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006988 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006748 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003870 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003434 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004196 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003401 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004710 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004358 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010183 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004212 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004099 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004552 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007202 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003730 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005160 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010183 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003593 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004212 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005160 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005240 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003890 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004198 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007202 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010557 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006988 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003365 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005263 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003477 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006748 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003870 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003434 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003788 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003658 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011626 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003920 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010557 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006988 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009655 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004196 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003386 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003386 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009382 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004584 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004878 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006823 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005556 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003902 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003262 ******************************************************************************* -------------------------- 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= 0.756808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878361242 7.8324193660 2 0.6031387021 16.4122389543 3 0.7277135995 19.8020943515 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.093243459548461 @@ 6 2 -108.777940881696992 @@ 6 3 -108.653365984257277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3565 % Double Excitation Contribution : 7.6435 % ||T1||/||T2|| : 3.4761 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 | | 0.942657 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059214 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161669 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101702 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6137 % Double Excitation Contribution : 6.3863 % ||T1||/||T2|| : 3.8286 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 | | 0.948940 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.065204 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.064329 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053802 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064769 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052956 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.057674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193508 Printed all double excitations greater than 0.050542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4384 % Double Excitation Contribution : 63.5616 % ||T1||/||T2|| : 0.7571 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 | | -0.294363 | | 6 1 | 1 1 | 1 | | -0.451309 | | 6 1 | 2 2 | 18 | | 0.178385 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.569820 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.183765 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.431905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.120728 Printed all double excitations greater than 0.159451 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= 0.727714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287969 7.836032 2 0.603468 16.421202 3 0.728621 19.826793 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= 0.728621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287965 7.835935 2 0.603459 16.420955 3 0.728592 19.825996 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.652487608869734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3802 % Double Excitation Contribution : 7.6198 % ||T1||/||T2|| : 3.4819 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 | | 0.942778 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059137 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161363 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101492 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192229 Printed all double excitations greater than 0.055208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6324 % Double Excitation Contribution : 6.3676 % ||T1||/||T2|| : 3.8346 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 | | 0.949037 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.064929 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.064285 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053652 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064689 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052781 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.057531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193528 Printed all double excitations greater than 0.050468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9769 % Double Excitation Contribution : 63.0231 % ||T1||/||T2|| : 0.7660 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 | | -0.298237 | | 6 1 | 1 1 | 1 | | -0.451512 | | 6 1 | 2 2 | 18 | | 0.187916 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.567492 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.183012 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.429814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.121617 Printed all double excitations greater than 0.158774 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= 0.603459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288512 7.850813 2 0.604777 16.456818 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= 0.604777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288507 7.850679 2 0.604765 16.456498 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.776314393713619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4758 % Double Excitation Contribution : 7.5242 % ||T1||/||T2|| : 3.5058 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 | | 0.943263 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058841 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.160134 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100605 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7129 % Double Excitation Contribution : 6.2871 % ||T1||/||T2|| : 3.8608 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 | | 0.949433 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.063765 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.063995 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053081 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064388 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052008 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.056982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193611 Printed all double excitations greater than 0.050148 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289753 7.884576 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289749 7.884471 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.091330595024047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6735 % Double Excitation Contribution : 7.3265 % ||T1||/||T2|| : 3.5566 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 | | 0.944259 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058185 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.157584 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098785 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054135 ******************************************************************************* -------------------------- 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= 0.743014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424767448 6.5981278653 2 0.5880962917 16.0029141460 3 0.6824855975 18.5713778107 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.138602838961006 @@ 6 2 -108.792983292078560 @@ 6 3 -108.698593986304431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3556 % Double Excitation Contribution (+/-): 0.3053 % / 1.3391 % ||T1||/||T2|| : 7.7338 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 | | 0.969507 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033568 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.059114 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031504 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1707 % Double Excitation Contribution (+/-): 0.3253 % / 1.5039 % ||T1||/||T2|| : 7.3257 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 | | 0.948992 | | 5 2 | 3 1 | 35 | | -0.258234 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040420 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.028022 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028846 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8403 % Double Excitation Contribution (+/-): 14.6000 % / 66.5598 % ||T1||/||T2|| : 0.4818 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 | | 0.304073 | | 6 1 | 1 1 | 1 | | -0.256120 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.498220 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.358055 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.563171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.086811 Printed all double excitations greater than 0.180177 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= 0.682486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242769 6.606074 2 0.588735 16.020286 3 0.684731 18.632485 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= 0.684731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242763 6.605915 2 0.588717 16.019816 3 0.684662 18.630595 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.696417786869048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3636 % Double Excitation Contribution (+/-): 0.3038 % / 1.3326 % ||T1||/||T2|| : 7.7530 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 | | 0.969536 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033515 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058912 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031389 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1855 % Double Excitation Contribution (+/-): 0.3232 % / 1.4913 % ||T1||/||T2|| : 7.3561 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 | | 0.948964 | | 5 2 | 3 1 | 35 | | -0.258482 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039942 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.027813 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028687 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5145 % Double Excitation Contribution (+/-): 14.3463 % / 66.1393 % ||T1||/||T2|| : 0.4924 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 | | 0.311482 | | 6 1 | 1 1 | 1 | | -0.259587 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.495237 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.354744 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.562100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.088350 Printed all double excitations greater than 0.179427 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= 0.588717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243200 6.617813 2 0.589654 16.045310 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= 0.589654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243198 6.617751 2 0.589648 16.045133 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.791431789782294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3759 % Double Excitation Contribution (+/-): 0.3017 % / 1.3224 % ||T1||/||T2|| : 7.7829 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 | | 0.969581 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033435 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058580 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031206 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2078 % Double Excitation Contribution (+/-): 0.3201 % / 1.4721 % ||T1||/||T2|| : 7.4025 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 | | 0.948934 | | 5 2 | 3 1 | 35 | | -0.258825 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039249 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.027530 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028458 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026775 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244593 6.655720 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244591 6.655649 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.136488971838375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4141 % Double Excitation Contribution (+/-): 0.2949 % / 1.2910 % ||T1||/||T2|| : 7.8776 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 | | 0.969728 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033155 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057569 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030647 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025186 ******************************************************************************* -------------------------- 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= 0.756808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878361242 7.8324193660 2 0.6031387021 16.4122389543 3 0.7277135995 19.8020943515 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.093243459548461 @@ 7 2 -108.777940881697006 @@ 7 3 -108.653365984257292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3565 % Double Excitation Contribution : 7.6435 % ||T1||/||T2|| : 3.4761 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 | | 0.942657 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059214 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101702 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161669 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6137 % Double Excitation Contribution : 6.3863 % ||T1||/||T2|| : 3.8286 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 | | 0.948940 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.064329 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.065204 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052956 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053802 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.057674 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193508 Printed all double excitations greater than 0.050542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4384 % Double Excitation Contribution : 63.5616 % ||T1||/||T2|| : 0.7571 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 | | -0.294363 | | 7 1 | 1 1 | 1 | | -0.451309 | | 7 1 | 2 2 | 18 | | 0.178385 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.183765 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.569820 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.431905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.120728 Printed all double excitations greater than 0.159451 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= 0.727714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287969 7.836032 2 0.603468 16.421202 3 0.728621 19.826793 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= 0.728621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287965 7.835935 2 0.603459 16.420955 3 0.728592 19.825996 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.652487608869734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3802 % Double Excitation Contribution : 7.6198 % ||T1||/||T2|| : 3.4819 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 | | 0.942778 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059137 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101492 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161363 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192229 Printed all double excitations greater than 0.055208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6324 % Double Excitation Contribution : 6.3676 % ||T1||/||T2|| : 3.8346 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 | | 0.949037 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.064285 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.064929 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052781 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053652 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.057531 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193528 Printed all double excitations greater than 0.050468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9769 % Double Excitation Contribution : 63.0231 % ||T1||/||T2|| : 0.7660 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 | | -0.298237 | | 7 1 | 1 1 | 1 | | -0.451512 | | 7 1 | 2 2 | 18 | | 0.187916 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.183012 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.567492 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.429814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.121617 Printed all double excitations greater than 0.158774 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= 0.603459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288512 7.850813 2 0.604777 16.456818 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= 0.604777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288507 7.850679 2 0.604765 16.456498 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.776314393713633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4758 % Double Excitation Contribution : 7.5242 % ||T1||/||T2|| : 3.5058 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 | | 0.943263 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058841 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100605 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.160134 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7129 % Double Excitation Contribution : 6.2871 % ||T1||/||T2|| : 3.8608 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 | | 0.949433 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.063995 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.063765 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052008 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053081 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.056982 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.193611 Printed all double excitations greater than 0.050148 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289753 7.884576 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289749 7.884471 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.091330595024047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6735 % Double Excitation Contribution : 7.3265 % ||T1||/||T2|| : 3.5566 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 | | 0.944259 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058185 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098785 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.157584 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054135 ******************************************************************************* -------------------------- 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= 0.743014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424767448 6.5981278653 2 0.5880962917 16.0029141460 3 0.6824855975 18.5713778107 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.138602838961006 @@ 7 2 -108.792983292078574 @@ 7 3 -108.698593986304431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3556 % Double Excitation Contribution (+/-): 0.3053 % / 1.3391 % ||T1||/||T2|| : 7.7338 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 | | 0.969507 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031504 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.059114 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033568 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1707 % Double Excitation Contribution (+/-): 0.3253 % / 1.5039 % ||T1||/||T2|| : 7.3257 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 | | 0.948992 | | 5 3 | 3 1 | 43 | | -0.258234 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040420 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.028022 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028846 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8403 % Double Excitation Contribution (+/-): 14.6000 % / 66.5598 % ||T1||/||T2|| : 0.4818 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 | | 0.304073 | | 7 1 | 1 1 | 1 | | -0.256120 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.358055 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.498220 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.563171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.086811 Printed all double excitations greater than 0.180177 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= 0.682486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242769 6.606074 2 0.588735 16.020286 3 0.684731 18.632485 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= 0.684731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242763 6.605915 2 0.588717 16.019816 3 0.684662 18.630595 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.696417786869048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3636 % Double Excitation Contribution (+/-): 0.3038 % / 1.3326 % ||T1||/||T2|| : 7.7530 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 | | 0.969536 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031389 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058912 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033515 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1855 % Double Excitation Contribution (+/-): 0.3232 % / 1.4913 % ||T1||/||T2|| : 7.3561 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 | | 0.948964 | | 5 3 | 3 1 | 43 | | -0.258482 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039942 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.027813 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028687 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5145 % Double Excitation Contribution (+/-): 14.3463 % / 66.1393 % ||T1||/||T2|| : 0.4924 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 | | 0.311482 | | 7 1 | 1 1 | 1 | | -0.259587 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.354744 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.495237 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.562100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.088350 Printed all double excitations greater than 0.179427 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= 0.588717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243200 6.617813 2 0.589654 16.045310 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= 0.589654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243198 6.617751 2 0.589648 16.045133 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.791431789782308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3759 % Double Excitation Contribution (+/-): 0.3017 % / 1.3224 % ||T1||/||T2|| : 7.7829 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 | | 0.969581 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031206 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058580 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033435 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2078 % Double Excitation Contribution (+/-): 0.3201 % / 1.4721 % ||T1||/||T2|| : 7.4025 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 | | 0.948934 | | 5 3 | 3 1 | 43 | | -0.258825 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039249 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.027530 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028458 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026775 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244593 6.655720 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244591 6.655649 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.136488971838375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4141 % Double Excitation Contribution (+/-): 0.2949 % / 1.2910 % ||T1||/||T2|| : 7.8776 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 | | 0.969728 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030647 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057569 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033155 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025186 ******************************************************************************* -------------------------- 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= 0.785913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2831306739 7.7043775500 2 0.2997842458 8.1575442937 3 0.7675844334 20.8870349317 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.097948909849265 @@ 8 2 -109.081295337940347 @@ 8 3 -108.613495150350317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2365 % Double Excitation Contribution : 2.7635 % ||T1||/||T2|| : 5.9317 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 | | 0.684137 | | 7 2 | 1 1 | 17 | | -0.684137 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008830 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008830 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010880 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008266 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020271 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013283 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011825 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011207 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007381 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009287 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008111 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013602 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020772 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013248 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011207 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009403 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012422 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008678 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011705 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008041 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020271 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013283 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011825 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011207 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007381 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012422 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008678 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009287 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008111 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011705 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008041 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010880 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008266 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013602 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020772 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013248 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011207 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009403 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007190 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008968 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008818 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020297 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008728 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008001 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014258 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008001 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010108 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020297 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008728 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010108 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009149 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008362 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008903 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014258 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007070 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007070 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010551 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010551 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021342 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021342 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013992 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013992 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008984 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007190 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008968 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008818 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014258 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008001 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014258 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008001 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020297 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008728 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010108 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020297 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008728 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010108 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009149 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008362 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008903 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021342 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010551 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007070 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007070 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010551 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021342 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013992 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013992 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008984 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010880 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011207 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008313 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009851 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009070 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014628 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.009000 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007425 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007524 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008266 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011207 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010501 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012422 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010171 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006679 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008216 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008678 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017340 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012210 | | 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.006651 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010880 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011207 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017340 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.009000 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012210 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009070 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007524 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008266 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011207 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008313 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010501 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012422 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010171 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006679 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008216 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008678 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009851 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014628 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007425 | | 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.006651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.006650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7556 % Double Excitation Contribution : 4.2444 % ||T1||/||T2|| : 4.7498 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 | | 0.681059 | | 7 2 | 1 1 | 17 | | 0.681059 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067005 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.051026 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067005 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.051026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8726 % Double Excitation Contribution : 12.1274 % ||T1||/||T2|| : 2.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.649004 | | 7 2 | 2 1 | 18 | | 0.649105 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.085321 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.085330 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.075438 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.075447 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.105345 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.071474 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.081744 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.081734 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.071460 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.105334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.187481 Printed all double excitations greater than 0.069649 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= 0.767584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283352 7.710392 2 0.300022 8.164006 3 0.767802 20.892957 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= 0.767802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283349 7.710325 2 0.300019 8.163934 3 0.767800 20.892894 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.613279851017495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2362 % Double Excitation Contribution : 2.7638 % ||T1||/||T2|| : 5.9314 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 | | 0.684127 | | 7 2 | 1 1 | 17 | | -0.684127 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008833 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008833 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010878 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008263 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020281 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013308 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011840 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011206 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007395 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009286 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008112 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013611 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020791 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013261 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011206 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009415 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012420 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008677 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011703 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008042 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020281 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013308 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011840 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011206 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007395 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012420 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008677 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009286 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008112 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011703 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008042 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010878 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008263 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013611 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020791 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013261 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011206 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009415 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007190 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008966 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008819 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020293 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008728 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008002 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014253 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008002 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010108 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020293 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008728 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010108 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009146 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008357 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008902 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014253 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007069 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007069 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010551 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010551 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021338 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021338 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013991 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013991 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008981 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007190 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008966 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008819 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014253 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008002 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014253 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008002 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020292 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008728 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010108 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020293 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008728 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010108 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009146 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008357 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008902 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021338 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010551 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007069 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007069 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010551 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021338 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013991 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013991 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008981 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010878 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011206 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008327 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009876 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009067 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014618 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008998 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007423 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007513 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008263 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011206 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010485 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012420 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010161 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006677 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008211 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008677 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017359 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012200 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010878 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011206 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017359 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008998 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012200 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009067 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007513 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008263 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011206 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008327 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010485 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012420 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010161 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006677 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008211 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008677 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009876 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014618 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.006650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7587 % Double Excitation Contribution : 4.2413 % ||T1||/||T2|| : 4.7516 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 | | 0.681056 | | 7 2 | 1 1 | 17 | | 0.681056 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.066891 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050979 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.066891 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9171 % Double Excitation Contribution : 12.0829 % ||T1||/||T2|| : 2.6974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.649163 | | 7 2 | 2 1 | 18 | | 0.649257 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.085212 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.085222 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.075158 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.075167 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.105095 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.071200 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.081591 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.081580 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.071188 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.105083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.187528 Printed all double excitations greater than 0.069521 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= 0.300019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287838 7.832481 2 0.304823 8.294658 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= 0.304823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287803 7.831522 2 0.304785 8.293624 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.076294516169085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2327 % Double Excitation Contribution : 2.7673 % ||T1||/||T2|| : 5.9276 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 | | 0.683838 | | 7 2 | 1 1 | 17 | | -0.683838 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008848 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008848 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010822 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008174 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020624 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013737 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012186 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007612 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009292 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008140 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013866 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021080 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013538 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009589 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012347 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008655 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011742 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008090 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020624 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013737 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012186 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007612 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012347 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008655 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009292 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008140 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011742 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008090 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010822 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008174 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013866 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021080 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013538 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009589 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007184 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008932 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020177 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008718 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008008 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014105 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008008 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010095 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020177 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008718 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010095 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009057 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008229 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008855 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014105 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007048 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007048 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010547 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010547 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021214 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021214 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013974 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013974 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008935 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007184 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008932 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014105 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008008 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014105 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008008 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020177 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008718 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010095 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020177 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008718 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010095 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009057 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008229 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008855 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021214 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010547 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007048 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007048 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010547 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021214 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013974 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013974 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008935 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010822 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008541 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010366 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009018 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014468 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008968 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007408 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007249 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008174 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010088 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012347 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009933 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008117 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008655 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017709 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012018 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010822 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017709 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008968 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012018 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009018 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007249 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008174 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008541 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010088 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012347 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009933 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008117 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008655 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010366 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014468 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.006654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8377 % Double Excitation Contribution : 4.1623 % ||T1||/||T2|| : 4.7985 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 | | 0.681069 | | 7 2 | 1 1 | 17 | | 0.681069 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.064041 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050133 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.064041 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040803 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287931 7.834988 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287930 7.834963 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.093149990930840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2326 % Double Excitation Contribution : 2.7674 % ||T1||/||T2|| : 5.9275 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 | | 0.683833 | | 7 2 | 1 1 | 17 | | -0.683833 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008851 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008851 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010822 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008174 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020632 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013740 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012191 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011177 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007617 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009293 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008139 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013870 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021083 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013542 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011177 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009594 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012347 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008654 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011743 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008089 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020632 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013740 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012191 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011177 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007617 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012347 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008654 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009293 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008139 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011743 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008089 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010822 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008174 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013870 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021083 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013542 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011177 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009594 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007185 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008930 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020174 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008719 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008009 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014103 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008009 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010096 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020174 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008719 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010096 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009055 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008226 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008854 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014103 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007047 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007047 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010546 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010546 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021213 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021213 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013975 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013975 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008935 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007185 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008930 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014103 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008009 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014103 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008009 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020174 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008719 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010096 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020174 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008719 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010096 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009055 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008226 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008854 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021213 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010546 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007047 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007047 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010546 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021213 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013975 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013975 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008935 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010822 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011177 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008548 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010368 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009017 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014464 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008966 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007406 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007243 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008174 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011177 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010085 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012347 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009928 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008115 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008654 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017711 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012014 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010822 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011177 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017711 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008966 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012014 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009017 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007243 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008174 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011177 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008548 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010085 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012347 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009928 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008115 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008654 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010368 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014464 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.006654 ******************************************************************************* -------------------------- 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= 0.780947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2459925931 6.6937989637 2 0.2750715925 7.4850787880 3 0.7040482938 19.1581286240 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.135086990680321 @@ 8 2 -109.106007991308402 @@ 8 3 -108.677031290014696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2801 % Double Excitation Contribution (+/-): 0.1170 % / 0.6029 % ||T1||/||T2|| : 11.7436 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 | | 0.687554 | | 7 2 | 1 1 | 17 | | 0.687554 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003425 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003453 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003425 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003453 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004617 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004617 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003449 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003449 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005528 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006182 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004540 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005784 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004255 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010737 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008154 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006956 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004211 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005528 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006182 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004540 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005784 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004255 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005720 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010737 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004363 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008154 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004799 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006956 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004211 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003514 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004579 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010419 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004469 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004623 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004513 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003742 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005209 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004171 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003646 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004824 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004076 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004296 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007056 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010129 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004020 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005166 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003522 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005307 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003445 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004069 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004420 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012166 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003981 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004520 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010518 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006938 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004216 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003514 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004579 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003742 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007056 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004171 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003646 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010419 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004469 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005209 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004824 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004076 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004296 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004623 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004513 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010518 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005166 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005307 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003522 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004069 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004420 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012166 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003981 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003445 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004520 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006938 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010129 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004020 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004216 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004897 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005566 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004443 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006986 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004335 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003676 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004082 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005772 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004962 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006285 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005111 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004156 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004327 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006216 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005927 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003403 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004897 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005566 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004799 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005772 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006216 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005927 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004335 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003403 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004082 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004962 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006285 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005111 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004156 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004327 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005720 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004363 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004443 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006986 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7608 % Double Excitation Contribution (+/-): 0.1437 % / 1.0954 % ||T1||/||T2|| : 8.9274 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 | | -0.689007 | | 7 2 | 1 1 | 17 | | 0.689007 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034466 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025951 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034466 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1404 % Double Excitation Contribution (+/-): 0.7982 % / 96.0614 % ||T1||/||T2|| : 0.1801 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 | | -0.087956 | | 6 3 | 2 1 | 34 | | -0.038841 | | 7 2 | 2 1 | 18 | | -0.038842 | | 8 1 | 1 2 | 9 | | 0.131801 | | 8 1 | 2 2 | 10 | | 0.048516 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.664831 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.664831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.035442 Printed all double excitations greater than 0.196835 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= 0.704048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246678 6.712462 2 0.275944 7.508831 3 0.706700 19.230288 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= 0.706700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246657 6.711888 2 0.275920 7.508152 3 0.706611 19.227875 Converged root to diff. 0.000089 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.674468155287812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.1166 % / 0.6021 % ||T1||/||T2|| : 11.7537 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 | | 0.687500 | | 7 2 | 1 1 | 17 | | 0.687500 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003429 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003457 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003429 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003457 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004618 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004618 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003450 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003450 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005551 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006212 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004559 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005776 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004253 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010732 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008173 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006969 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004223 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005551 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006212 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004559 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005776 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004253 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005672 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010732 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004346 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008173 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004774 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006969 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004223 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003513 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004576 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010403 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004468 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004611 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004497 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003740 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005207 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004170 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003643 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004816 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004065 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004293 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007039 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010098 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004011 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005168 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003519 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005305 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003443 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004051 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004380 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012138 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003974 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004513 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010501 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006935 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004212 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003513 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004576 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003740 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007039 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004170 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003643 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010403 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004468 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005207 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004816 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004065 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004293 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004611 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004497 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010501 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005168 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005305 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003519 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004051 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004380 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012138 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003974 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003443 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004513 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006935 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010098 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004011 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004212 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004890 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005558 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004472 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006964 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004328 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003671 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004073 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004933 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006276 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005091 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004145 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004325 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006153 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005953 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004890 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005558 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004774 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006153 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005953 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004328 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004073 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004933 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006276 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005091 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004145 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004325 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005672 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004346 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004472 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006964 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7676 % Double Excitation Contribution (+/-): 0.1433 % / 1.0891 % ||T1||/||T2|| : 8.9523 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 | | -0.688977 | | 7 2 | 1 1 | 17 | | 0.688977 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034140 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025850 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034140 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2062 % Double Excitation Contribution (+/-): 0.7924 % / 96.0014 % ||T1||/||T2|| : 0.1820 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 | | -0.089142 | | 6 3 | 2 1 | 34 | | -0.040108 | | 7 2 | 2 1 | 18 | | -0.040109 | | 8 1 | 1 2 | 9 | | 0.132666 | | 8 1 | 2 2 | 10 | | 0.048598 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.664547 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.664547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.035812 Printed all double excitations greater than 0.196768 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= 0.275920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249696 6.794562 2 0.279802 7.613794 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= 0.279802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249675 6.794001 2 0.279777 7.613128 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.101302253459167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2879 % Double Excitation Contribution (+/-): 0.1145 % / 0.5977 % ||T1||/||T2|| : 11.8078 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 | | 0.687268 | | 7 2 | 1 1 | 17 | | 0.687268 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003448 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003474 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003448 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003474 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004616 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004616 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005641 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006327 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004632 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005738 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004245 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010705 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008234 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007018 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004266 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005641 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006327 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004632 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005738 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004245 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005451 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010705 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004270 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008234 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004660 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007018 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004266 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003509 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004561 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004444 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010325 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004461 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004543 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004421 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003730 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005195 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004161 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003630 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004775 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004013 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004280 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006953 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009954 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003968 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005170 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003500 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005292 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003431 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003971 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004203 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012004 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003938 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004475 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010417 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006918 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004191 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003509 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004561 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004444 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003730 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006953 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004161 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003630 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010325 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004461 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005195 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004775 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004013 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004280 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004543 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004421 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010417 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005170 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005292 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003500 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003971 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004203 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012004 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003938 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003431 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004475 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006918 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009954 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003968 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004191 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004857 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005520 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004580 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006862 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004294 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003650 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004025 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005760 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004804 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006230 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004992 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004094 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004315 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005877 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006048 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004857 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005520 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004660 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005760 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005877 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006048 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004294 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004025 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004804 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006230 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004992 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004094 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004315 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005451 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004270 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004580 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006862 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7990 % Double Excitation Contribution (+/-): 0.1408 % / 1.0602 % ||T1||/||T2|| : 9.0700 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 | | -0.688853 | | 7 2 | 1 1 | 17 | | 0.688853 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032706 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025432 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032706 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021918 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249847 6.798681 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249846 6.798657 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.131233546436334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.1143 % / 0.5974 % ||T1||/||T2|| : 11.8110 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 | | 0.687260 | | 7 2 | 1 1 | 17 | | 0.687260 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003448 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003475 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003448 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003475 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004617 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004617 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005644 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006330 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004635 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005736 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004244 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010703 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008235 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007019 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004269 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005644 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006330 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004635 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005736 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004244 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005438 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010703 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004268 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008235 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004654 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007019 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004269 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003509 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004560 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004444 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010321 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004461 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004538 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004418 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003730 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005195 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004160 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003629 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004773 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004011 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004279 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006949 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009948 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003966 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005170 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003498 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005290 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003430 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003968 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004196 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011998 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003936 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004474 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010414 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006917 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004190 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003509 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004560 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004444 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003730 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006949 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004160 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003629 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010321 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004461 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005195 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004773 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004011 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004279 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004538 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004418 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010414 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005170 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005290 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003498 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003968 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004196 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011998 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003936 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003430 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004474 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006917 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009948 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003966 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004190 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004855 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005519 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004584 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006855 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004291 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003648 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004023 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005760 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004798 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006228 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004986 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004091 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004315 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005863 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006051 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004855 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005519 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004654 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005760 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005863 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006051 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004291 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004023 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004798 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006228 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004986 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004091 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004315 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005438 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004268 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004584 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006855 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003375 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9361394768 Total MP2 energy: -109.3729092211 Total CC2 energy: -109.3845554826 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5651447 | 15.37837 | 124034.923 | 93.90 | | ^1Ag | 2 | 0.6712150 | 18.26469 | 147314.669 | 95.28 | | ^1Ag | 3 | 0.6734824 | 18.32639 | 147812.294 | 96.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5334335 | 14.51546 | 117075.119 | 98.04 | | ^3Ag | 2 | 0.6519993 | 17.74180 | 143097.306 | 98.92 | | ^3Ag | 3 | 0.6647622 | 18.08910 | 145898.440 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4913674 | 13.37079 | 107842.680 | 90.33 | | ^1B3u | 2 | 0.6017548 | 16.37458 | 132069.915 | 96.65 | | ^1B3u | 3 | 0.6307229 | 17.16284 | 138427.685 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4032477 | 10.97293 | 88502.639 | 97.99 | | ^3B3u | 2 | 0.5819122 | 15.83464 | 127714.967 | 98.93 | | ^3B3u | 3 | 0.6276075 | 17.07807 | 137743.924 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4913674 | 13.37079 | 107842.680 | 90.33 | | ^1B2u | 2 | 0.6017548 | 16.37458 | 132069.915 | 96.65 | | ^1B2u | 3 | 0.6307229 | 17.16284 | 138427.685 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4032477 | 10.97293 | 88502.639 | 97.99 | | ^3B2u | 2 | 0.5819122 | 15.83464 | 127714.967 | 98.93 | | ^3B2u | 3 | 0.6276075 | 17.07807 | 137743.924 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6734825 | 18.32639 | 147812.319 | 96.12 | | ^1B1g | 2 | 0.6789065 | 18.47399 | 149002.754 | 96.41 | | ^1B1g | 3 | 0.9620777 | 26.17947 | 211151.642 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6674144 | 18.16127 | 146480.521 | 98.96 | | ^3B1g | 2 | 0.6792109 | 18.48227 | 149069.562 | 98.83 | | ^3B1g | 3 | 0.9584338 | 26.08031 | 210351.905 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3353434 | 9.12516 | 73599.370 | 97.55 | | ^1B1u | 2 | 0.5081725 | 13.82808 | 111530.970 | 96.99 | | ^1B1u | 3 | 0.5753282 | 15.65548 | 126269.934 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2336612 | 6.35824 | 51282.700 | 99.46 | | ^3B1u | 2 | 0.2750017 | 7.48318 | 60355.890 | 99.43 | | ^3B1u | 3 | 0.5569376 | 15.15504 | 122233.666 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2958995 | 8.05183 | 64942.426 | 94.80 | | ^1B2g | 2 | 0.6358799 | 17.30317 | 139559.498 | 96.36 | | ^1B2g | 3 | 0.7489502 | 20.37997 | 164375.573 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2542553 | 6.91864 | 55802.582 | 98.65 | | ^3B2g | 2 | 0.6195271 | 16.85819 | 135970.490 | 98.91 | | ^3B2g | 3 | 0.7435775 | 20.23377 | 163196.387 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2958995 | 8.05183 | 64942.426 | 94.80 | | ^1B3g | 2 | 0.6358799 | 17.30317 | 139559.498 | 96.36 | | ^1B3g | 3 | 0.7489502 | 20.37997 | 164375.573 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2542553 | 6.91864 | 55802.582 | 98.65 | | ^3B3g | 2 | 0.6195271 | 16.85819 | 135970.490 | 98.91 | | ^3B3g | 3 | 0.7435775 | 20.23377 | 163196.387 | 97.89 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3127417 | 8.51014 | 68638.875 | 97.93 | | ^1Au | 2 | 0.3353434 | 9.12516 | 73599.377 | 97.55 | | ^1Au | 3 | 0.8055470 | 21.92005 | 176797.132 | 95.70 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2750012 | 7.48316 | 60355.782 | 99.43 | | ^3Au | 2 | 0.3114080 | 8.47384 | 68346.150 | 99.25 | | ^3Au | 3 | 0.7993332 | 21.75096 | 175433.359 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8194107865 2 ^1Ag -108.7133404564 3 ^1Ag -108.7110731102 1 ^3Ag -108.8511219878 2 ^3Ag -108.7325561761 3 ^3Ag -108.7197932710 1 ^1B3u -108.8931880745 2 ^1B3u -108.7828006672 3 ^1B3u -108.7538325342 1 ^3B3u -108.9813077861 2 ^3B3u -108.8026432686 3 ^3B3u -108.7569479804 1 ^1B2u -108.8931880745 2 ^1B2u -108.7828006672 3 ^1B2u -108.7538325342 1 ^3B2u -108.9813077861 2 ^3B2u -108.8026432686 3 ^3B2u -108.7569479804 1 ^1B1g -108.7110729944 2 ^1B1g -108.7056489755 3 ^1B1g -108.4224778048 1 ^3B1g -108.7171411132 2 ^3B1g -108.7053445738 3 ^3B1g -108.4261216756 1 ^1B1u -109.0492120755 2 ^1B1u -108.8763829887 3 ^1B1u -108.8092273246 1 ^3B1u -109.1508943079 2 ^3B1u -109.1095538118 3 ^3B1u -108.8276179171 1 ^1B2g -109.0886560133 2 ^1B2g -108.7486756156 3 ^1B2g -108.6356052581 1 ^3B2g -109.1303002072 2 ^3B2g -108.7650283380 3 ^3B2g -108.6409780236 1 ^1B3g -109.0886560133 2 ^1B3g -108.7486756156 3 ^1B3g -108.6356052581 1 ^3B3g -109.1303002072 2 ^3B3g -108.7650283380 3 ^3B3g -108.6409780236 1 ^1Au -109.0718137529 2 ^1Au -109.0492120457 3 ^1Au -108.5790084712 1 ^3Au -109.1095543047 2 ^3Au -109.0731475055 3 ^3Au -108.5852222752 Total SCF energy: -108.9361394768 Total RSTAR energy: -109.3845554826 Total CCSD energy: -109.3536548942 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5741443 | 15.62326 | 126010.103 | 90.01 | | ^1Ag | 2 | 0.5988581 | 16.29576 | 131434.168 | 11.69 | | ^1Ag | 3 | 0.6458282 | 17.57388 | 141742.905 | 90.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5416948 | 14.74026 | 118888.255 | 98.39 | | ^3Ag | 2 | 0.6366982 | 17.32544 | 139739.101 | 98.64 | | ^3Ag | 3 | 0.6673239 | 18.15881 | 146460.655 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4734786 | 12.88401 | 103916.548 | 79.85 | | ^1B3u | 2 | 0.5871366 | 15.97680 | 128861.589 | 95.81 | | ^1B3u | 3 | 0.6376787 | 17.35212 | 139954.297 | 92.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3963502 | 10.78524 | 86988.806 | 97.53 | | ^3B3u | 2 | 0.5681608 | 15.46044 | 124696.884 | 98.87 | | ^3B3u | 3 | 0.6140965 | 16.71042 | 134778.608 | 73.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4734786 | 12.88401 | 103916.548 | 79.85 | | ^1B2u | 2 | 0.5871366 | 15.97680 | 128861.589 | 95.81 | | ^1B2u | 3 | 0.6376787 | 17.35212 | 139954.297 | 92.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3963502 | 10.78524 | 86988.806 | 97.53 | | ^3B2u | 2 | 0.5681608 | 15.46044 | 124696.884 | 98.87 | | ^3B2u | 3 | 0.6140965 | 16.71042 | 134778.608 | 73.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6458286 | 17.57389 | 141742.984 | 86.55 | | ^1B1g | 2 | 0.6566368 | 17.86800 | 144115.109 | 91.72 | | ^1B1g | 3 | 0.7287218 | 19.82953 | 159935.954 | 1.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5988712 | 16.29611 | 131437.036 | 7.58 | | ^3B1g | 2 | 0.6452254 | 17.55748 | 141610.608 | 80.36 | | ^3B1g | 3 | 0.6484987 | 17.64655 | 142329.013 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3113897 | 8.47335 | 68342.143 | 96.17 | | ^1B1u | 2 | 0.5067431 | 13.78918 | 111217.247 | 96.32 | | ^1B1u | 3 | 0.5880012 | 16.00033 | 129051.343 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2029493 | 5.52253 | 44542.223 | 99.40 | | ^3B1u | 2 | 0.2511363 | 6.83377 | 55118.044 | 99.34 | | ^3B1u | 3 | 0.5651438 | 15.37834 | 124034.720 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2927437 | 7.96596 | 64249.813 | 94.16 | | ^1B2g | 2 | 0.6209123 | 16.89588 | 136274.500 | 95.24 | | ^1B2g | 3 | 0.7568084 | 20.59381 | 166100.250 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2468403 | 6.71687 | 54175.190 | 98.70 | | ^3B2g | 2 | 0.6040344 | 16.43661 | 132570.226 | 98.71 | | ^3B2g | 3 | 0.7430141 | 20.21844 | 163072.738 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2927437 | 7.96596 | 64249.813 | 94.16 | | ^1B3g | 2 | 0.6209123 | 16.89588 | 136274.500 | 95.24 | | ^1B3g | 3 | 0.7568084 | 20.59381 | 166100.250 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2468403 | 6.71687 | 54175.190 | 98.70 | | ^3B3g | 2 | 0.6040344 | 16.43661 | 132570.226 | 98.71 | | ^3B3g | 3 | 0.7430141 | 20.21844 | 163072.738 | 97.31 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2929242 | 7.97087 | 64289.438 | 97.30 | | ^1Au | 2 | 0.3113899 | 8.47335 | 68342.190 | 96.17 | | ^1Au | 3 | 0.7859125 | 21.38577 | 172487.859 | 92.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2511359 | 6.83376 | 55117.960 | 99.34 | | ^3Au | 2 | 0.2857197 | 7.77483 | 62708.225 | 98.95 | | ^3Au | 3 | 0.7809473 | 21.25066 | 171398.118 | 97.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7795106132 2 ^1Ag -108.7547967571 3 ^1Ag -108.7078266922 1 ^3Ag -108.8119601413 2 ^3Ag -108.7169566983 3 ^3Ag -108.6863310417 1 ^1B3u -108.8801762585 2 ^1B3u -108.7665182891 3 ^1B3u -108.7159761893 1 ^3B3u -108.9573047265 2 ^3B3u -108.7854940797 3 ^3B3u -108.7395583644 1 ^1B2u -108.8801762585 2 ^1B2u -108.7665182891 3 ^1B2u -108.7159761893 1 ^3B2u -108.9573047265 2 ^3B2u -108.7854940797 3 ^3B2u -108.7395583644 1 ^1B1g -108.7078263331 2 ^1B1g -108.6970181352 3 ^1B1g -108.6249330625 1 ^3B1g -108.7547836902 2 ^3B1g -108.7084294811 3 ^3B1g -108.7051561866 1 ^1B1u -109.0422651773 2 ^1B1u -108.8469118271 3 ^1B1u -108.7656537044 1 ^3B1u -109.1507055900 2 ^3B1u -109.1025186049 3 ^3B1u -108.7885111212 1 ^1B2g -109.0609112039 2 ^1B2g -108.7327425816 3 ^1B2g -108.5968464604 1 ^3B2g -109.1068145623 2 ^3B2g -108.7496204928 3 ^3B2g -108.6106408216 1 ^1B3g -109.0609112039 2 ^1B3g -108.7327425816 3 ^1B3g -108.5968464604 1 ^3B3g -109.1068145623 2 ^3B3g -108.7496204928 3 ^3B3g -108.6106408216 1 ^1Au -109.0607306583 2 ^1Au -109.0422649607 3 ^1Au -108.5677423744 1 ^3Au -109.1025189885 2 ^3Au -109.0679351972 3 ^3Au -108.5727076010 Total SCF energy: -108.9361394768 Total RSTAR energy: -109.3536548942 Total CC3 energy: -109.3810795838 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5109328 | 13.90319 | 112136.782 | 3.89 | | ^1Ag | 2 | 0.5673886 | 15.43943 | 124527.393 | 89.99 | | ^1Ag | 3 | 0.6074453 | 16.52943 | 133318.838 | 7.02 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5345396 | 14.54556 | 117317.871 | 97.92 | | ^3Ag | 2 | 0.6223859 | 16.93598 | 136597.916 | 96.94 | | ^3Ag | 3 | 0.6593049 | 17.94060 | 144700.699 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4528897 | 12.32375 | 99397.789 | 62.67 | | ^1B3u | 2 | 0.5710978 | 15.54036 | 125341.487 | 94.48 | | ^1B3u | 3 | 0.6017944 | 16.37566 | 132078.610 | 34.15 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3922264 | 10.67302 | 86083.738 | 95.85 | | ^3B3u | 2 | 0.5196730 | 14.14102 | 114055.029 | 8.69 | | ^3B3u | 3 | 0.5538476 | 15.07096 | 121555.492 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4528897 | 12.32375 | 99397.789 | 62.67 | | ^1B2u | 2 | 0.5710978 | 15.54036 | 125341.487 | 94.48 | | ^1B2u | 3 | 0.6017944 | 16.37566 | 132078.610 | 34.15 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3922264 | 10.67302 | 86083.738 | 95.85 | | ^3B2u | 2 | 0.5196730 | 14.14102 | 114055.029 | 8.69 | | ^3B2u | 3 | 0.5538476 | 15.07096 | 121555.492 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6074455 | 16.52943 | 133318.878 | 3.91 | | ^1B1g | 2 | 0.6241939 | 16.98518 | 136994.723 | 62.63 | | ^1B1g | 3 | 0.6346537 | 17.26980 | 139290.378 | 75.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5143606 | 13.99646 | 112889.094 | 1.40 | | ^3B1g | 2 | 0.5628538 | 15.31603 | 123532.135 | 6.31 | | ^3B1g | 3 | 0.5896038 | 16.04394 | 129403.072 | 5.40 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3047838 | 8.29359 | 66892.319 | 95.84 | | ^1B1u | 2 | 0.4690966 | 12.76477 | 102954.796 | 96.03 | | ^1B1u | 3 | 0.5798166 | 15.77761 | 127255.026 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2049873 | 5.57799 | 44989.509 | 99.34 | | ^3B1u | 2 | 0.2498461 | 6.79866 | 54834.885 | 99.29 | | ^3B1u | 3 | 0.5571935 | 15.16201 | 122289.827 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2897490 | 7.88447 | 63592.552 | 92.67 | | ^1B2g | 2 | 0.6047652 | 16.45650 | 132730.616 | 93.71 | | ^1B2g | 3 | 0.7285920 | 19.82600 | 159907.454 | 36.98 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2445906 | 6.65565 | 53681.434 | 98.41 | | ^3B2g | 2 | 0.5896478 | 16.04513 | 129412.731 | 98.21 | | ^3B2g | 3 | 0.6846618 | 18.63060 | 150265.894 | 19.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2897490 | 7.88447 | 63592.552 | 92.67 | | ^1B3g | 2 | 0.6047652 | 16.45650 | 132730.616 | 93.71 | | ^1B3g | 3 | 0.7285920 | 19.82600 | 159907.454 | 36.98 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2445906 | 6.65565 | 53681.434 | 98.41 | | ^3B3g | 2 | 0.5896478 | 16.04513 | 129412.731 | 98.21 | | ^3B3g | 3 | 0.6846618 | 18.63060 | 150265.894 | 19.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2879296 | 7.83496 | 63193.241 | 97.23 | | ^1Au | 2 | 0.3047851 | 8.29362 | 66892.590 | 95.84 | | ^1Au | 3 | 0.7677997 | 20.89289 | 168512.562 | 87.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2498460 | 6.79866 | 54834.866 | 99.29 | | ^3Au | 2 | 0.2797773 | 7.61313 | 61404.026 | 98.80 | | ^3Au | 3 | 0.7066114 | 19.22788 | 155083.281 | 3.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8701468082 2 ^1Ag -108.8136910284 3 ^1Ag -108.7736342554 1 ^3Ag -108.8465400273 2 ^3Ag -108.7586936787 3 ^3Ag -108.7217746799 1 ^1B3u -108.9281899283 2 ^1B3u -108.8099817438 3 ^1B3u -108.7792851524 1 ^3B3u -108.9888532087 2 ^3B3u -108.8614066300 3 ^3B3u -108.8272320056 1 ^1B2u -108.9281899283 2 ^1B2u -108.8099817438 3 ^1B2u -108.7792851524 1 ^3B2u -108.9888532087 2 ^3B2u -108.8614066300 3 ^3B2u -108.8272320056 1 ^1B1g -108.7736340723 2 ^1B1g -108.7568856941 3 ^1B1g -108.7464259164 1 ^3B1g -108.8667190199 2 ^3B1g -108.8182257551 3 ^3B1g -108.7914757983 1 ^1B1u -109.0762957517 2 ^1B1u -108.9119830113 3 ^1B1u -108.8012630195 1 ^3B1u -109.1760922976 2 ^3B1u -109.1312334602 3 ^3B1u -108.8238861308 1 ^1B2g -109.0913305950 2 ^1B2g -108.7763143937 3 ^1B2g -108.6524876089 1 ^3B2g -109.1364889718 2 ^3B2g -108.7914317898 3 ^3B2g -108.6964177869 1 ^1B3g -109.0913305950 2 ^1B3g -108.7763143937 3 ^1B3g -108.6524876089 1 ^3B3g -109.1364889718 2 ^3B3g -108.7914317898 3 ^3B3g -108.6964177869 1 ^1Au -109.0931499909 2 ^1Au -109.0762945162 3 ^1Au -108.6132798510 1 ^3Au -109.1312335464 2 ^3Au -109.1013022535 3 ^3Au -108.6744681553 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 58588.401 14726.633 Date and time (Linux) : Sat Jan 25 13:27:17 2020 Host name : nazare021.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 16 minutes 32 seconds Total wall time used in DALTON: 4 hours 5 minutes 28 seconds Date and time (Linux) : Sat Jan 25 13:27:17 2020 Host name : nazare021.cluster