************************************************************************ *************** 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) : Fri Jan 24 18:36:37 2020 Host name : nazare051.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.95000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.077874 0.000000 1.000000 0.000000 IC 7.077874 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71402.65 MHz ( 2.381736 cm-1) @ Nuclear repulsion energy : 25.789473684211 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 Time used in DERHAM is 0.11 seconds 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 3.52 seconds Total CPU time used in HERMIT: 3.78 seconds Total wall time used in HERMIT: 1.27 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 -15.723382 -1.394222 -0.453891 Huckel EHT eigenvalues for symmetry : 2 -0.667020 Huckel EHT eigenvalues for symmetry : 3 -0.667020 Huckel EHT eigenvalues for symmetry : 5 -15.705435 -0.804733 -0.195938 Huckel EHT eigenvalues for symmetry : 6 -0.350380 Huckel EHT eigenvalues for symmetry : 7 -0.350380 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.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 -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 0.19 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -108.549882992 3.55D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005070 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.958441992 7.70D-01 -4.09D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.987318 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.978677821 1.35D-01 -2.02D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995582 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.980079637 2.99D-02 -1.40D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995004 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.980162629 4.04D-03 -8.30D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995240 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.980164492 4.01D-04 -1.86D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995228 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.980164507 4.65D-05 -1.45D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995233 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.980164507 7.94D-06 -2.49D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995232 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.980164507 8.50D-07 -8.24D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.980164507243 8.50D-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 -15.64851501 -1.53854683 -0.64187438 0.28796403 0.39181508 0.76704591 1.08020397 1.24254901 1.65188132 2.53341688 2.65054054 3.02431699 3.04787902 3.41466137 4.85349150 6.66247433 6.87909462 7.11492197 7.24719005 8.71994659 8.82518509 9.01753523 9.05775951 2 B3u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636 2.73280089 3.14594715 3.70038245 6.69704557 7.37106860 8.64851831 8.70335090 8.80305977 10.62920989 11.89023504 25.92545109 3 B2u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636 2.73280089 3.14594715 3.70038245 6.69704557 7.37106860 8.64851831 8.70335090 8.80305977 10.62920989 11.89023504 25.92545109 4 B1g 0.76704591 2.53341688 3.02431699 6.87909462 7.24719005 8.82518509 9.01753523 10.45525714 5 B1u -15.64201615 -0.74764545 0.28155048 0.59416352 0.95328659 1.15116921 1.33106612 1.72106335 2.64473694 3.08076813 3.34336097 3.56764713 3.85326105 4.65535127 6.33760040 7.10682244 7.43569623 8.42923054 8.89840218 9.55008161 9.58998262 10.85451801 6 B2g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159 3.00093696 3.44927829 5.15626129 7.68850003 8.45604929 8.84888123 8.96465234 10.06483419 13.25230779 19.11336966 26.91474335 7 B3g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159 3.00093696 3.44927829 5.15626129 7.68850003 8.45604929 8.84888123 8.96465234 10.06483419 13.25230779 19.11336966 26.91474335 8 Au 1.15116921 3.08076813 3.85326105 7.43569623 8.42923054 9.58998262 10.85451801 12.36275779 E(LUMO) : 0.19487563 au (symmetry 7) - E(HOMO) : -0.64187438 au (symmetry 1) ------------------------------------------ gap : 0.83675001 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.501 0.271 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.980164507243 @ Nuclear repulsion: 25.789473684211 @ Electronic energy: -134.769638191453 @ Final gradient norm: 0.000000850486 Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 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 0.7088 -0.0139 0.0030 0.0902 -0.0055 0.0000 0.1506 2 N :s 0.0103 0.6691 0.2272 0.1049 0.0143 -0.0000 0.9438 3 N :s 0.0002 0.0059 -0.0287 -0.8332 0.3697 0.0000 -2.1252 4 N :s -0.0045 -0.1121 0.0625 -0.1736 0.2020 -0.0000 0.7816 5 N :s -0.0037 -0.1412 0.2166 3.1500 -0.4270 -0.0000 3.2492 6 N :pz -0.0089 -0.4069 0.7156 -0.1725 -0.1629 -0.0000 -0.1175 7 N :pz 0.0038 0.0052 -0.0025 0.2221 0.4654 -0.0000 -0.1461 8 N :pz 0.0043 0.1381 -0.1226 -0.9406 -2.3353 0.0000 1.4846 9 N :pz 0.0021 0.0880 -0.0760 0.1101 2.0133 0.0000 -1.5501 10 N :dxx -0.0006 -0.0008 0.0015 -0.0310 0.0067 -0.0791 -0.0678 11 N :dyy -0.0006 -0.0008 0.0015 -0.0310 0.0067 0.0791 -0.0678 12 N :dzz -0.0007 0.0061 -0.0035 -0.0235 -0.0073 -0.0000 0.0109 13 N :dxx -0.0001 -0.0077 0.0048 -0.0491 -0.0042 0.3473 -0.0883 14 N :dyy -0.0001 -0.0077 0.0048 -0.0491 -0.0042 -0.3473 -0.0883 15 N :dzz 0.0023 0.0170 -0.0194 -0.1095 0.1249 0.0000 -0.4655 16 N :dxx 0.0001 -0.0006 -0.0108 -0.5914 0.2166 -0.3219 -1.2932 17 N :dyy 0.0001 -0.0006 -0.0108 -0.5914 0.2166 0.3219 -1.2932 18 N :dzz 0.0002 0.0062 -0.0144 -0.5805 -0.0799 0.0000 -0.1859 19 N :fxxz -0.0001 -0.0002 -0.0004 0.0075 0.0147 0.0023 -0.0044 20 N :fyyz -0.0001 -0.0002 -0.0004 0.0075 0.0147 -0.0023 -0.0044 21 N :fzzz -0.0002 -0.0023 0.0015 0.0063 0.0113 -0.0000 -0.0022 22 N :fxxz -0.0000 -0.0045 0.0040 0.1029 0.2319 -0.0016 -0.0911 23 N :fyyz -0.0000 -0.0045 0.0040 0.1029 0.2319 0.0016 -0.0911 24 N :fzzz -0.0002 -0.0067 0.0053 0.0962 0.2945 -0.0000 -0.2734 25 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 -0.0332 -0.0253 26 N :g500 -0.0001 0.0008 -0.0006 -0.0196 0.0086 -0.0000 -0.0505 27 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 -0.0344 -0.0211 28 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 0.0332 -0.0253 29 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 0.0344 -0.0211 30 N :g500 -0.0002 0.0000 0.0003 -0.0031 -0.0085 -0.0000 0.0239 Orbital 8 9 10 11 12 13 1 N :s 0.1735 -0.0745 0.0000 0.1847 -0.0000 0.3695 2 N :s 0.9995 -0.3401 0.0000 0.4505 -0.0000 0.8841 3 N :s -0.8816 -0.3330 -0.0000 -4.8759 -0.0000 -3.3333 4 N :s 2.2827 -3.7652 0.0000 5.1363 0.0000 6.6517 5 N :s 1.7444 0.9076 0.0000 2.3985 0.0000 1.9596 6 N :pz 0.5172 0.3514 -0.0000 0.0521 0.0000 -0.3382 7 N :pz 0.6304 3.6445 0.0000 -0.3485 0.0000 0.2025 8 N :pz -3.4049 -13.7852 0.0000 3.4308 -0.0000 -2.0163 9 N :pz 1.2620 -0.4454 -0.0000 -1.3620 0.0000 0.7181 10 N :dxx -0.0377 -0.0014 0.1301 -0.1020 0.1419 -0.1300 11 N :dyy -0.0377 -0.0014 -0.1301 -0.1020 -0.1419 -0.1300 12 N :dzz -0.0868 0.1292 0.0000 0.0206 -0.0000 -0.1921 13 N :dxx -0.1094 0.1444 -0.8571 -0.1209 -0.9896 -0.3655 14 N :dyy -0.1094 0.1444 0.8571 -0.1209 0.9896 -0.3655 15 N :dzz 0.1572 -0.9678 -0.0000 -1.3861 -0.0000 0.2884 16 N :dxx -0.4387 -0.5507 0.2223 -1.3393 0.1816 -0.8321 17 N :dyy -0.4387 -0.5507 -0.2223 -1.3393 -0.1816 -0.8321 18 N :dzz -1.5852 2.2406 -0.0000 0.0838 0.0000 -1.7535 19 N :fxxz 0.0233 0.0696 -0.0200 -0.0231 0.0293 0.0273 20 N :fyyz 0.0233 0.0696 0.0200 -0.0231 -0.0293 0.0273 21 N :fzzz 0.0148 0.0870 0.0000 -0.0028 0.0000 0.0142 22 N :fxxz 0.3279 1.5662 0.2209 -0.3141 -0.2477 0.2652 23 N :fyyz 0.3279 1.5662 -0.2209 -0.3141 0.2477 0.2652 24 N :fzzz 0.4922 1.2900 -0.0000 -0.8535 0.0000 0.5753 25 N :g500 -0.0088 -0.0109 0.0632 -0.0506 0.0673 -0.0342 26 N :g500 -0.0177 -0.0218 0.0000 -0.1011 0.0000 -0.0684 27 N :g500 -0.0359 0.0505 0.0690 -0.0272 0.0602 -0.1052 28 N :g500 -0.0088 -0.0109 -0.0632 -0.0506 -0.0673 -0.0342 29 N :g500 -0.0359 0.0505 -0.0690 -0.0272 -0.0602 -0.1052 30 N :g500 -0.0416 0.1117 0.0000 0.0776 0.0000 -0.1004 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6551 -0.2675 0.0104 0.7175 0.0000 0.2454 -0.6961 2 N :px -0.0129 0.7299 -0.5378 2.1275 -0.0000 0.4282 2.0131 3 N :px -0.0326 -3.1927 2.4931 -8.7607 0.0000 -1.7873 -8.9043 4 N :px -0.0517 1.0982 -0.3669 0.7373 -0.0000 0.0997 0.7815 5 N :dxz -0.0080 0.0113 0.1624 0.0502 0.0000 -0.2868 0.0183 6 N :dxz -0.0306 -0.0116 -0.7326 -0.3084 -0.0000 2.2413 -0.0472 7 N :dxz -0.0268 0.0156 0.8975 0.1625 0.0000 -0.7656 0.0766 8 N :fxxx 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732 9 N :fxyy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732 10 N :fxzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867 11 N :fxxx -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284 12 N :fxyy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284 13 N :fxzz 0.0047 0.3451 -0.2747 1.0044 -0.0000 0.2459 1.1750 14 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077 15 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077 16 N :g500 -0.0006 0.0032 0.0746 0.0256 0.0000 -0.1709 0.0081 Orbital 8 9 10 11 1 N :px 0.2225 -0.0000 -0.8961 -3.3921 2 N :px 0.6346 0.0000 0.5143 0.5842 3 N :px -0.8492 0.0000 -0.6083 4.3161 4 N :px -0.0709 0.0000 0.2958 0.6563 5 N :dxz 0.0976 0.0000 -1.3251 0.9184 6 N :dxz -0.7746 -0.0000 5.4021 -4.0461 7 N :dxz 0.6580 0.0000 -0.6281 0.5316 8 N :fxxx -0.0087 0.0154 -0.0244 0.0746 9 N :fxyy -0.0087 -0.0463 -0.0244 0.0746 10 N :fxzz 0.0811 -0.0000 0.1258 0.3763 11 N :fxxx 0.2998 -0.0255 0.1205 -0.3354 12 N :fxyy 0.2998 0.0766 0.1205 -0.3354 13 N :fxzz -0.6260 -0.0000 0.1583 -0.7064 14 N :g500 0.0316 -0.1266 -0.4267 0.3568 15 N :g500 0.0316 0.3798 -0.4267 0.3568 16 N :g500 0.0501 0.0000 -0.6847 0.4858 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6551 -0.2675 0.0104 0.7175 -0.0000 0.2454 -0.6961 2 N :py -0.0129 0.7299 -0.5378 2.1275 0.0000 0.4282 2.0131 3 N :py -0.0326 -3.1927 2.4931 -8.7607 -0.0000 -1.7873 -8.9043 4 N :py -0.0517 1.0982 -0.3669 0.7373 0.0000 0.0997 0.7815 5 N :dyz -0.0080 0.0113 0.1624 0.0502 -0.0000 -0.2868 0.0183 6 N :dyz -0.0306 -0.0116 -0.7326 -0.3084 0.0000 2.2413 -0.0472 7 N :dyz -0.0268 0.0156 0.8975 0.1625 -0.0000 -0.7656 0.0766 8 N :fxxy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732 9 N :fyyy 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732 10 N :fyzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867 11 N :fxxy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284 12 N :fyyy -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284 13 N :fyzz 0.0047 0.3451 -0.2747 1.0044 0.0000 0.2459 1.1750 14 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077 15 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077 16 N :g500 -0.0006 0.0032 0.0746 0.0256 -0.0000 -0.1709 0.0081 Orbital 8 9 10 11 1 N :py 0.2225 -0.0000 -0.8961 -3.3921 2 N :py 0.6346 0.0000 0.5143 0.5842 3 N :py -0.8492 0.0000 -0.6083 4.3161 4 N :py -0.0709 0.0000 0.2958 0.6563 5 N :dyz 0.0976 0.0000 -1.3251 0.9184 6 N :dyz -0.7746 -0.0000 5.4021 -4.0461 7 N :dyz 0.6580 0.0000 -0.6281 0.5316 8 N :fxxy -0.0087 -0.0463 -0.0244 0.0746 9 N :fyyy -0.0087 0.0154 -0.0244 0.0746 10 N :fyzz 0.0811 -0.0000 0.1258 0.3763 11 N :fxxy 0.2998 0.0766 0.1205 -0.3354 12 N :fyyy 0.2998 -0.0255 0.1205 -0.3354 13 N :fyzz -0.6260 -0.0000 0.1583 -0.7064 14 N :g500 0.0316 0.3798 -0.4267 0.3568 15 N :g500 0.0316 -0.1266 -0.4267 0.3568 16 N :g500 0.0501 0.0000 -0.6847 0.4858 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1583 0.2603 -0.2839 -0.0000 0.4771 2.5709 0.0700 2 N :dxy -0.6945 -1.7142 1.9791 0.0000 -2.1264 -9.8493 -0.1546 3 N :dxy 0.6438 0.4447 -0.3632 -0.0000 0.2155 0.7063 0.0234 4 N :fxyz -0.0047 -0.0400 -0.0586 -0.0000 -0.3296 0.0252 0.7688 5 N :fxyz 0.0032 0.4418 0.4954 0.0000 0.1595 -0.0772 -0.3666 6 N :g500 0.0663 0.1265 -0.1345 -0.1968 0.1494 1.0261 -0.0484 7 N :g500 0.0663 0.1265 -0.1345 0.1968 0.1494 1.0261 -0.0484 8 N :g500 0.0688 0.1380 -0.1204 -0.0000 0.5406 0.9249 0.2645 Orbital 8 1 N :dxy -2.0393 2 N :dxy 12.9014 3 N :dxy -0.6524 4 N :fxyz -0.0778 5 N :fxyz 0.0643 6 N :g500 -1.4480 7 N :g500 -1.4480 8 N :g500 -1.4147 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7091 -0.0027 -0.0036 0.0977 -0.0113 -0.0000 0.1281 2 N :s 0.0084 0.6108 -0.2356 0.2780 0.3556 -0.0000 0.5792 3 N :s 0.0010 0.0045 0.0075 -1.3611 0.2646 0.0000 -1.9135 4 N :s -0.0017 0.0449 -6.1226 -4.2398 -12.6161 0.0000 -12.2964 5 N :s -0.0046 0.0165 -10.3434 29.5109 -14.5923 -0.0000 15.6147 6 N :pz -0.0073 0.3498 -0.0730 -0.1314 -0.1525 -0.0000 0.7970 7 N :pz 0.0043 0.0027 -0.6962 -0.3525 -1.3673 0.0000 -1.5620 8 N :pz -0.0001 -0.0710 7.3482 1.8895 15.0422 -0.0000 14.0861 9 N :pz 0.0020 -0.0169 4.7609 -7.5889 5.3814 0.0000 -2.7478 10 N :dxx -0.0006 0.0020 0.0012 -0.0383 0.0169 0.0764 -0.0539 11 N :dyy -0.0006 0.0020 0.0012 -0.0383 0.0169 -0.0764 -0.0539 12 N :dzz -0.0006 0.0009 0.0052 -0.0257 0.0033 0.0000 -0.0122 13 N :dxx 0.0002 0.0004 0.0267 -0.0702 0.0837 -0.3473 -0.0671 14 N :dyy 0.0002 0.0004 0.0267 -0.0702 0.0837 0.3473 -0.0671 15 N :dzz 0.0013 -0.0024 -0.2757 -0.2546 -0.5473 0.0000 -0.7813 16 N :dxx 0.0004 0.0083 -0.0315 -1.6507 0.2038 0.6268 -2.1221 17 N :dyy 0.0004 0.0083 -0.0315 -1.6507 0.2038 -0.6268 -2.1221 18 N :dzz 0.0006 0.0070 -1.4058 -1.6118 -2.9005 0.0000 -3.7533 19 N :fxxz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 0.0056 -0.0349 20 N :fyyz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 -0.0056 -0.0349 21 N :fzzz -0.0001 0.0002 0.0095 0.0067 0.0183 0.0000 0.0227 22 N :fxxz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 -0.0561 -0.8477 23 N :fyyz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 0.0561 -0.8477 24 N :fzzz 0.0002 0.0042 -0.2543 -0.1381 -0.4917 0.0000 -0.5937 25 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 0.0304 -0.0178 26 N :g500 -0.0002 0.0006 0.0035 -0.0287 0.0140 0.0000 -0.0355 27 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 0.0393 -0.0135 28 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 -0.0304 -0.0178 29 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 -0.0393 -0.0135 30 N :g500 -0.0002 0.0004 -0.0079 -0.0080 -0.0171 0.0000 -0.0214 Orbital 8 9 10 11 12 1 N :s -0.1863 -0.0542 0.0000 -0.3500 -0.0538 2 N :s -1.3123 -0.1719 0.0000 -0.6614 -0.2430 3 N :s 2.6307 1.2309 -0.0000 7.4937 1.3212 4 N :s -14.4644 30.3773 -0.0000 -16.2470 -1.2524 5 N :s -25.5086 3.2612 0.0000 -21.8980 4.4439 6 N :pz 0.5877 0.9018 0.0000 -0.2985 -0.0653 7 N :pz -0.9582 4.7728 -0.0000 0.4998 -0.1125 8 N :pz 14.5545 -42.0744 0.0000 4.1308 -2.3730 9 N :pz 6.7580 -2.7544 -0.0000 4.9513 -1.1253 10 N :dxx 0.0634 0.0203 -0.1172 0.1747 -0.0043 11 N :dyy 0.0634 0.0203 0.1172 0.1747 -0.0043 12 N :dzz 0.0579 -0.0105 0.0000 0.1284 0.0878 13 N :dxx 0.2053 -0.1127 0.8852 0.5327 0.2431 14 N :dyy 0.2053 -0.1127 -0.8852 0.5327 0.2431 15 N :dzz -0.1621 1.8503 -0.0000 0.8145 -0.0659 16 N :dxx 2.0047 1.2646 -0.5844 3.0016 -0.3784 17 N :dyy 2.0047 1.2646 0.5844 3.0016 -0.3784 18 N :dzz -1.4018 6.5879 -0.0000 1.1427 0.3132 19 N :fxxz -0.0179 0.0963 -0.0235 0.0106 -0.0148 20 N :fyyz -0.0179 0.0963 0.0235 0.0106 -0.0148 21 N :fzzz 0.0077 -0.0602 0.0000 -0.0061 0.0287 22 N :fxxz -0.6263 2.6109 0.4120 0.1980 0.8343 23 N :fyyz -0.6263 2.6109 -0.4120 0.1980 0.8343 24 N :fzzz -0.3362 1.7428 -0.0000 0.2940 -0.0285 25 N :g500 0.0289 0.0026 -0.0541 0.0703 -0.0044 26 N :g500 0.0578 0.0052 -0.0000 0.1406 -0.0087 27 N :g500 0.0422 -0.0158 -0.0922 0.0952 0.0155 28 N :g500 0.0289 0.0026 0.0541 0.0703 -0.0044 29 N :g500 0.0422 -0.0158 0.0922 0.0952 0.0155 30 N :g500 -0.0039 0.0515 -0.0000 0.0320 0.0473 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919 2 N :px 0.1864 0.8680 0.1505 -4.0527 -1.0428 -0.0000 3.5101 3 N :px -0.7235 -3.4445 2.0469 19.1176 0.3016 0.0000 -17.7602 4 N :px 0.9976 2.5527 2.0170 -0.5332 -1.6843 -0.0000 0.5858 5 N :dxz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494 6 N :dxz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053 7 N :dxz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 -0.0000 2.6215 8 N :fxxx 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970 9 N :fxyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970 10 N :fxzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699 11 N :fxxx 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486 12 N :fxyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486 13 N :fxzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 -0.0000 1.1508 14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215 15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215 16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955 Orbital 8 9 10 1 N :px -0.3186 -1.8704 -0.0000 2 N :px -0.7371 -0.1881 -0.0000 3 N :px -1.2009 0.8919 0.0000 4 N :px -0.7887 -0.1684 -0.0000 5 N :dxz 0.3310 0.2524 0.0000 6 N :dxz 0.4468 -0.0865 0.0000 7 N :dxz 2.2421 1.3938 -0.0000 8 N :fxxx -0.0267 0.0048 0.0177 9 N :fxyy -0.0267 0.0048 -0.0531 10 N :fxzz -0.0253 -0.0981 -0.0000 11 N :fxxx -0.1419 -0.1931 -0.0612 12 N :fxyy -0.1419 -0.1931 0.1837 13 N :fxzz -1.5227 -1.0805 -0.0000 14 N :g500 0.1863 -0.0299 0.1820 15 N :g500 0.1863 -0.0299 -0.5459 16 N :g500 0.2571 0.4977 0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919 2 N :py 0.1864 0.8680 0.1505 -4.0527 -1.0428 0.0000 3.5101 3 N :py -0.7235 -3.4445 2.0469 19.1176 0.3016 -0.0000 -17.7602 4 N :py 0.9976 2.5527 2.0170 -0.5332 -1.6843 0.0000 0.5858 5 N :dyz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494 6 N :dyz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053 7 N :dyz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 0.0000 2.6215 8 N :fxxy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970 9 N :fyyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970 10 N :fyzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699 11 N :fxxy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486 12 N :fyyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486 13 N :fyzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 0.0000 1.1508 14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215 15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215 16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955 Orbital 8 9 10 1 N :py -0.3186 -1.8704 -0.0000 2 N :py -0.7371 -0.1881 -0.0000 3 N :py -1.2009 0.8919 0.0000 4 N :py -0.7887 -0.1684 0.0000 5 N :dyz 0.3310 0.2524 -0.0000 6 N :dyz 0.4468 -0.0865 0.0000 7 N :dyz 2.2421 1.3938 -0.0000 8 N :fxxy -0.0267 0.0048 -0.0531 9 N :fyyy -0.0267 0.0048 0.0177 10 N :fyzz -0.0253 -0.0981 -0.0000 11 N :fxxy -0.1419 -0.1931 0.1837 12 N :fyyy -0.1419 -0.1931 -0.0612 13 N :fyzz -1.5227 -1.0805 -0.0000 14 N :g500 0.1863 -0.0299 -0.5459 15 N :g500 0.1863 -0.0299 0.1820 16 N :g500 0.2571 0.4977 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1528 -0.2345 0.0612 0.0000 0.9637 0.7771 -0.4718 2 N :dxy -0.6945 1.7705 -0.9443 -0.0000 -3.3338 -0.5425 3.9880 3 N :dxy 1.2536 -1.1689 -0.4280 0.0000 0.8808 0.0274 -0.3528 4 N :fxyz 0.0112 -0.0470 -0.0808 -0.0000 0.3698 -0.4852 0.7003 5 N :fxyz -0.1122 0.8239 1.3606 0.0000 -1.0708 0.5142 0.3837 6 N :g500 0.0608 -0.1082 0.0197 0.2124 0.2955 -0.0217 -0.4307 7 N :g500 0.0608 -0.1082 0.0197 -0.2124 0.2955 -0.0217 -0.4307 8 N :g500 0.0787 -0.1843 -0.0209 0.0000 0.9610 -0.0403 -1.0795 Orbital 8 1 N :dxy -3.7078 2 N :dxy 18.7162 3 N :dxy -1.1186 4 N :fxyz -0.0414 5 N :fxyz -0.7488 6 N :g500 -1.9917 7 N :g500 -1.9917 8 N :g500 -1.6212 Total CPU time used in SIRIUS : 0.52 seconds Total wall time used in SIRIUS : 0.28 seconds Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.4356286812641628 Iter. 1: Coupled cluster CC2 energy : -109.4354177774892634 Iter. 2: Coupled cluster CC2 energy : -109.4400705087484198 Iter. 3: Coupled cluster CC2 energy : -109.4407702057030463 Iter. 4: Coupled cluster CC2 energy : -109.4406979005415934 Iter. 5: Coupled cluster CC2 energy : -109.4406945867819445 Iter. 6: Coupled cluster CC2 energy : -109.4406969763865476 Iter. 7: Coupled cluster CC2 energy : -109.4406968751145683 Iter. 8: Coupled cluster CC2 energy : -109.4406968138711846 Iter. 9: Coupled cluster CC2 energy : -109.4406968139802103 CC2 energy converged to within 0.10D-07 is -109.440696813980 Final 2-norm of the CC vector function: 5.08849217D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9801645072 Total MP2 energy: -109.4356286813 Total CC2 energy: -109.4406968140 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5979646197 16.2714450095 2 0.6857630096 18.6605607307 3 0.7143944195 19.4396610265 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.842732194322849 @@ 1 2 -108.754933804399343 @@ 1 3 -108.726302394477514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8469 % Double Excitation Contribution : 5.1531 % ||T1||/||T2|| : 4.2902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.957144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.050781 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.090001 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049576 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.090001 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1584 % Double Excitation Contribution : 3.8416 % ||T1||/||T2|| : 5.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.712038 | | 2 2 | 1 1 | 82 | | -0.301045 | | 3 3 | 1 1 | 97 | | -0.301045 | | 5 5 | 1 2 | 140 | | 0.502622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047940 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.044151 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.052666 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.052666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8106 % Double Excitation Contribution : 7.1894 % ||T1||/||T2|| : 3.5930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.575994 | | 5 5 | 1 2 | 140 | | -0.762396 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.103104 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.103104 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.072463 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.072463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192677 Printed all double excitations greater than 0.053626 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5559904503 15.1292697612 2 0.6610850597 17.9890395555 3 0.6969854740 18.9659395212 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.884706363641499 @@ 1 2 -108.779611754260856 @@ 1 3 -108.743711340001894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5618 % Double Excitation Contribution (+/-): 0.4904 % / 0.9478 % ||T1||/||T2|| : 8.2785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960500 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.029274 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.029274 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.040461 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.040461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7061 % Double Excitation Contribution (+/-): 0.3777 % / 0.9162 % ||T1||/||T2|| : 8.7342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.746322 | | 5 5 | 1 2 | 140 | | -0.627537 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.023051 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.023051 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.024867 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.024867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6864 % Double Excitation Contribution (+/-): 0.4673 % / 0.8464 % ||T1||/||T2|| : 8.6675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.371725 | | 2 2 | 1 1 | 82 | | 0.601313 | | 3 3 | 1 1 | 97 | | 0.601313 | | 5 5 | 1 2 | 140 | | 0.276126 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025447 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026000 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022923 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5388657446 14.6632828137 2 0.6347936387 17.2736135972 3 0.6678374859 18.1727824179 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.901831069386304 @@ 2 2 -108.805903175261193 @@ 2 3 -108.772859328107998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0141 % Double Excitation Contribution : 5.9859 % ||T1||/||T2|| : 3.9631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.942447 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123906 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056856 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.098025 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.052385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1842 % Double Excitation Contribution : 4.8158 % ||T1||/||T2|| : 4.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.064445 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.083549 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046983 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084491 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.046803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7694 % Double Excitation Contribution : 3.2306 % ||T1||/||T2|| : 5.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.960683 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067017 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035948 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4444440509 12.0939378284 2 0.6209799526 16.8977240762 3 0.6599638690 17.9585304048 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.996252763097146 @@ 2 2 -108.819716861404601 @@ 2 3 -108.780732944952405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7077 % Double Excitation Contribution (+/-): 0.3344 % / 0.9578 % ||T1||/||T2|| : 8.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.949486 | | 6 5 | 2 2 | 98 | | -0.273233 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.031474 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.031449 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043552 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5265 % Double Excitation Contribution (+/-): 0.4736 % / 0.9999 % ||T1||/||T2|| : 8.1772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.412359 | | 2 1 | 1 3 | 31 | | 0.890124 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.032972 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.027601 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039294 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.038625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8415 % Double Excitation Contribution (+/-): 0.3182 % / 0.8403 % ||T1||/||T2|| : 9.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.881140 | | 2 1 | 1 3 | 31 | | -0.420331 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.021592 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021527 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5388657446 14.6632828137 2 0.6347936387 17.2736135972 3 0.6678374859 18.1727824179 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.901831069386319 @@ 3 2 -108.805903175261250 @@ 3 3 -108.772859328107984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0141 % Double Excitation Contribution : 5.9859 % ||T1||/||T2|| : 3.9631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.942447 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.098025 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.052385 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.123906 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.056856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1842 % Double Excitation Contribution : 4.8158 % ||T1||/||T2|| : 4.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.064445 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084491 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046803 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.083549 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.046983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7694 % Double Excitation Contribution : 3.2306 % ||T1||/||T2|| : 5.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.960683 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050385 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035948 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4444440509 12.0939378284 2 0.6209799526 16.8977240762 3 0.6599638690 17.9585304048 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.996252763097161 @@ 3 2 -108.819716861404643 @@ 3 3 -108.780732944952405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7077 % Double Excitation Contribution (+/-): 0.3344 % / 0.9578 % ||T1||/||T2|| : 8.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.949486 | | 7 5 | 2 2 | 98 | | -0.273233 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043552 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023815 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.031474 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.031449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5265 % Double Excitation Contribution (+/-): 0.4736 % / 0.9999 % ||T1||/||T2|| : 8.1772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.412359 | | 3 1 | 1 3 | 31 | | 0.890124 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.032972 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.027601 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038625 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.039294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8415 % Double Excitation Contribution (+/-): 0.3182 % / 0.8403 % ||T1||/||T2|| : 9.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.881140 | | 3 1 | 1 3 | 31 | | -0.420331 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022827 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.021592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021527 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7194708641 19.5777981109 2 0.7242650357 19.7082541568 3 0.9772083414 26.5911916300 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.721225949878885 @@ 4 2 -108.716431778262645 @@ 4 3 -108.463488472617072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution : 3.0604 % ||T1||/||T2|| : 5.6281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.692890 | | 3 2 | 1 1 | 25 | | 0.692890 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042810 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040890 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040890 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0835 % Double Excitation Contribution : 2.9165 % ||T1||/||T2|| : 5.7696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693492 | | 3 2 | 1 1 | 25 | | -0.693492 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038060 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038060 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038060 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3192 % Double Excitation Contribution : 4.6808 % ||T1||/||T2|| : 4.5126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.974944 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.047332 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.045733 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.080561 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.045168 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.080561 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.045168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043270 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7118968113 19.3716976512 2 0.7249539438 19.7270002997 3 0.9688094514 26.3626462093 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.728800002639900 @@ 4 2 -108.715742870162657 @@ 4 3 -108.471887362541665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1113 % Double Excitation Contribution (+/-): 0.2294 % / 0.6593 % ||T1||/||T2|| : 10.5602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.699513 | | 3 2 | 1 1 | 25 | | 0.699513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003857 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003857 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006138 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004078 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004746 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006636 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005027 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004247 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004878 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009250 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.005291 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008930 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.004097 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004746 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006636 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004247 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005027 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006138 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004078 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004386 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007485 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008817 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007485 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004386 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006841 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009581 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004878 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009250 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008930 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.005291 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.004097 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006841 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009581 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.009572 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.013975 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009053 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009888 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007892 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009073 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009340 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.012366 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004549 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005200 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005173 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.008481 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004643 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004367 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017484 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.005607 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008841 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005208 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006833 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004565 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016515 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.003815 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010844 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009393 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016515 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009393 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009340 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.012366 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004549 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005200 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005173 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.008481 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004643 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004367 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005208 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006833 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004565 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017484 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.005607 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008841 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.009572 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.013975 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009053 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009888 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007892 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009073 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.003815 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010844 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004394 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008858 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.004028 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.003835 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004394 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008858 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.004028 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.003835 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.007588 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.009299 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004551 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.003985 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011386 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005310 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004489 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009299 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004551 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007588 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011386 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005310 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004489 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.003985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.003771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0233 % Double Excitation Contribution (+/-): 0.2395 % / 0.7372 % ||T1||/||T2|| : 10.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.700444 | | 3 2 | 1 1 | 25 | | -0.700444 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020210 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5456 % Double Excitation Contribution (+/-): 0.4233 % / 1.0310 % ||T1||/||T2|| : 8.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.988827 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.029480 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.029480 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.040125 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.040125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024119 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4707791300 12.8105517847 2 0.5954776795 16.2037719251 3 0.6263676400 17.0443305088 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.969917683970095 @@ 5 2 -108.845219134487721 @@ 5 3 -108.814329173979274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7758 % Double Excitation Contribution : 2.2242 % ||T1||/||T2|| : 6.6302 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 | 85 | | 0.675050 | | 7 3 | 1 1 | 101 | | -0.675050 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032462 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197763 Printed all double excitations greater than 0.029828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8044 % Double Excitation Contribution : 4.1956 % ||T1||/||T2|| : 4.7785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.283850 | | 5 1 | 1 3 | 57 | | 0.802406 | | 6 2 | 1 1 | 85 | | 0.329262 | | 7 3 | 1 1 | 101 | | 0.329262 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053641 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.048791 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.059986 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043054 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.059986 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043054 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.042427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0229 % Double Excitation Contribution : 4.9771 % ||T1||/||T2|| : 4.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.529609 | | 5 1 | 1 3 | 57 | | 0.495154 | | 6 2 | 1 1 | 85 | | -0.445265 | | 7 3 | 1 1 | 101 | | -0.445265 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.065648 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.058898 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.065648 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.058898 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044619 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767918041 10.2530265478 2 0.4168475008 11.3429975015 3 0.5831658122 15.8687489740 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.063905009905895 @@ 5 2 -109.023849313168498 @@ 5 3 -108.857531001777033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5073 % Double Excitation Contribution (+/-): 0.1528 % / 0.3398 % ||T1||/||T2|| : 14.2119 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 | 85 | | 0.660787 | | 6 2 | 2 1 | 86 | | -0.231968 | | 7 3 | 1 1 | 101 | | 0.660787 | | 7 3 | 2 1 | 102 | | -0.231968 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.002959 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.002959 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007173 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008400 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006477 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003236 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.002948 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004011 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003193 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003198 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.002961 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003799 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003017 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010321 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005345 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003003 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003193 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003198 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003236 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004011 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.002961 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003799 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003017 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005345 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003489 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003122 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008400 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008131 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006477 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005509 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010321 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007173 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005686 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.002851 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.002948 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005279 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003003 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003169 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003122 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002996 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003122 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002996 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003464 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007160 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004758 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.002925 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007160 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004758 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.002925 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005529 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003062 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004154 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003488 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003023 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003280 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.002898 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005529 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003062 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.002864 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003443 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003058 | | 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002852 | | 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002922 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004297 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006227 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003031 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007043 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.002959 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004964 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006121 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003568 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007043 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004964 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003066 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003464 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007160 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004758 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.002925 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007160 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004758 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.002925 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004154 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003488 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003023 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003280 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.002898 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005529 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003062 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005529 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003062 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007043 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004964 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003058 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006121 | | 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | 0.002852 | | 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | 0.002922 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003568 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.002864 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.003443 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004297 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006227 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003031 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007043 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.002959 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004964 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003066 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003193 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003193 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008131 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005509 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005686 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.002851 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005279 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003489 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003169 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.002808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1287 % / 0.3921 % ||T1||/||T2|| : 13.8207 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 | 85 | | 0.669055 | | 6 2 | 2 1 | 86 | | -0.213114 | | 7 3 | 1 1 | 101 | | -0.669055 | | 7 3 | 2 1 | 102 | | 0.213114 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007389 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009874 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006452 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004019 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006804 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003261 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006077 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003228 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003601 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004067 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003635 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003313 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003828 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003288 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003258 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003082 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004247 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003079 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010702 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003272 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004666 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.002896 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003246 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003288 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003258 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004019 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003601 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003082 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004247 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003079 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003272 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004666 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.002896 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004067 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003313 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003828 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007606 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003796 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009874 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006767 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006452 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010702 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007389 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006804 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003559 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003261 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006077 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003228 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003246 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003635 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003522 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007152 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004861 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.002919 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004042 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003494 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004313 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003665 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003096 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003365 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.002947 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005240 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003026 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004160 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003237 | | 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002927 | | 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002905 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.002907 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003737 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004543 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006775 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003265 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.002914 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006723 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003122 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004845 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003007 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003043 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003522 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004042 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003494 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007152 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004861 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.002919 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004313 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003665 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003096 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003365 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.002947 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005240 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003026 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003007 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003237 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003737 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.002914 | | 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | -0.002927 | | 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | -0.002905 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.002907 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004160 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004543 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006775 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003265 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006723 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003122 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004845 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003043 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003841 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003512 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003011 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003090 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.003855 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003430 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003676 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003841 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003512 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003011 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003090 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007606 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003796 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006767 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.003855 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003559 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003430 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5949 % Double Excitation Contribution (+/-): 0.4476 % / 0.9575 % ||T1||/||T2|| : 8.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.235674 | | 5 1 | 1 3 | 57 | | 0.941372 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.039070 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.039070 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.026182 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.026182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023707 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4013035975 10.9200263756 2 0.7065728105 19.2268242182 3 0.7286224449 19.8268252928 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.039393216511414 @@ 6 2 -108.734124003505087 @@ 6 3 -108.712074369056268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5754 % Double Excitation Contribution : 4.4246 % ||T1||/||T2|| : 4.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.944718 | | 6 1 | 2 3 | 34 | | -0.233523 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.078622 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.044048 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.048298 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5081 % Double Excitation Contribution : 3.4919 % ||T1||/||T2|| : 5.2571 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 | 49 | | 0.971842 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062268 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054775 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.054265 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.040286 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3950 % Double Excitation Contribution : 5.6050 % ||T1||/||T2|| : 4.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.958333 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.051199 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.096598 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.096056 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.051704 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057221 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.052774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194314 Printed all double excitations greater than 0.047350 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3519982166 9.5783587120 2 0.6952717909 18.9193078327 3 0.7257602030 19.7489397276 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.088698597420120 @@ 6 2 -108.745425023074247 @@ 6 3 -108.714936610999814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.3141 % / 0.7777 % ||T1||/||T2|| : 9.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.953136 | | 6 1 | 2 3 | 34 | | -0.271288 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037779 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.021273 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027213 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8337 % Double Excitation Contribution (+/-): 0.3566 % / 0.8097 % ||T1||/||T2|| : 9.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.327644 | | 5 2 | 1 1 | 49 | | 0.910745 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027346 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025265 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.023656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2590 % Double Excitation Contribution (+/-): 0.4783 % / 1.2627 % ||T1||/||T2|| : 7.5126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.899551 | | 5 2 | 1 1 | 49 | | -0.365674 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.031855 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.044242 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.033924 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026389 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4013035975 10.9200263756 2 0.7065728105 19.2268242182 3 0.7286224449 19.8268252928 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.039393216511428 @@ 7 2 -108.734124003505073 @@ 7 3 -108.712074369056324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5754 % Double Excitation Contribution : 4.4246 % ||T1||/||T2|| : 4.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.944718 | | 7 1 | 2 3 | 34 | | -0.233523 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099415 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.048298 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.044048 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.078622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5081 % Double Excitation Contribution : 3.4919 % ||T1||/||T2|| : 5.2571 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 | 57 | | 0.971842 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.054265 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.040286 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046433 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054775 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3950 % Double Excitation Contribution : 5.6050 % ||T1||/||T2|| : 4.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.958333 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.051704 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.096056 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.096598 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.051199 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057221 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.052774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194314 Printed all double excitations greater than 0.047350 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3519982166 9.5783587120 2 0.6952717909 18.9193078327 3 0.7257602030 19.7489397276 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.088698597420134 @@ 7 2 -108.745425023074247 @@ 7 3 -108.714936610999857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.3141 % / 0.7777 % ||T1||/||T2|| : 9.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.953136 | | 7 1 | 2 3 | 34 | | -0.271288 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027213 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.021273 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027097 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8337 % Double Excitation Contribution (+/-): 0.3566 % / 0.8097 % ||T1||/||T2|| : 9.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.327644 | | 5 3 | 1 1 | 57 | | 0.910745 | +-----------------------------------------------------------------------------+ | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.023656 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025265 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2590 % Double Excitation Contribution (+/-): 0.4783 % / 1.2627 % ||T1||/||T2|| : 7.5126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.899551 | | 5 3 | 1 1 | 57 | | -0.365674 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.033924 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042784 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.031855 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.044242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026389 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4530913661 12.3292432449 2 0.4707790245 12.8105489140 3 0.8889127150 24.1885454161 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.987605447890800 @@ 8 2 -108.969917789466052 @@ 8 3 -108.551784099011471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution : 1.8995 % ||T1||/||T2|| : 7.1864 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 | 41 | | -0.671459 | | 7 2 | 1 1 | 25 | | 0.671460 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007817 | | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006208 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007513 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006244 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.007811 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007482 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006394 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007144 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006068 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.005718 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.005718 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.006358 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.009533 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011869 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009181 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007805 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007428 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.016397 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009555 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007805 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009345 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007522 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.005675 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007144 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006068 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.006358 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.016397 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009554 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007805 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009345 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.009533 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011869 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009181 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007805 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007428 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007522 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.005675 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006244 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.007811 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007482 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006394 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007817 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006208 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007513 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007262 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015210 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009969 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006037 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015210 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.009969 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006037 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009010 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007762 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005778 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006349 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006884 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006133 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011782 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006278 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011783 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006278 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.007452 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.007452 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.005867 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.005867 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014771 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014772 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010063 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010064 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006330 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007262 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015210 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.009969 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006037 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015210 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.009969 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006037 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011783 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006278 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009010 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007761 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005778 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006349 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006884 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006133 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011782 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006278 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014771 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.007452 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.005867 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.007452 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.005867 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010064 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014772 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010064 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006330 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007144 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006068 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.010387 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006827 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007805 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008089 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006169 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.009662 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009078 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006358 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.006295 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006250 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006200 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.006318 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008416 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007522 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.005675 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.009893 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005759 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014972 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.011355 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007805 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007292 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006171 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007765 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007144 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006068 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014973 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.011355 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007805 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007292 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009078 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006358 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.006295 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006250 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.006318 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008416 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007522 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.010387 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006827 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007805 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.005675 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.009892 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006170 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.009662 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006200 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007764 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008089 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006169 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.005513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7758 % Double Excitation Contribution : 2.2242 % ||T1||/||T2|| : 6.6302 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 | 41 | | 0.675051 | | 7 2 | 1 1 | 25 | | 0.675048 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032463 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197763 Printed all double excitations greater than 0.029828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3087 % Double Excitation Contribution : 3.6913 % ||T1||/||T2|| : 5.1079 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 | 42 | | 0.667843 | | 7 2 | 2 1 | 26 | | 0.667679 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008388 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009640 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.029167 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.008887 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.034703 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010652 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.034697 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.010649 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.029173 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008890 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009638 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008392 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.011294 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012847 | | 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.009785 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.010889 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.014480 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014811 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | -0.015616 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007747 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.016039 | | 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | -0.015773 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.012452 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017748 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007866 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | -0.011331 | | 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | 0.008452 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012844 | | 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.009782 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011290 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.010889 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.014486 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014805 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | -0.015616 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007747 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.016036 | | 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | -0.015772 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.012449 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007868 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017752 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.011334 | | 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | 0.008454 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.037717 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.017052 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.030441 | | 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011744 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011623 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.026114 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.028173 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.020017 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016606 | | 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.008959 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.010856 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.024861 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009623 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.014878 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019294 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.018951 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.034766 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015227 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.014160 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.020157 | | 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.015208 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.034775 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.015230 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.028181 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.020021 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.016610 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024867 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009626 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014881 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.037724 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.017055 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019300 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.018957 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.014162 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.026123 | | 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008960 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.010859 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.020163 | | 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | 0.015210 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.030451 | | 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011745 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.007685 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4168469781 11.3429832785 2 0.4525765524 12.3152344525 3 0.8789742435 23.9181058514 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.023849835854932 @@ 8 2 -108.988120261552751 @@ 8 3 -108.561722570447088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1287 % / 0.3921 % ||T1||/||T2|| : 13.8207 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 | 41 | | 0.669062 | | 6 3 | 2 1 | 42 | | -0.213114 | | 7 2 | 1 1 | 25 | | 0.669050 | | 7 2 | 2 1 | 26 | | -0.213109 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003042 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003138 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.003727 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003465 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003872 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003048 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003289 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004036 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005499 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004452 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003351 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004837 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006636 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005111 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004105 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003289 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007604 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004836 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003796 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006636 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006768 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005111 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004105 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004037 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005499 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004453 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003352 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003727 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003559 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003464 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003872 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003048 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003043 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003138 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003522 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007153 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004862 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.002919 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004042 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003495 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004313 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003666 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003097 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003365 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.002947 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005240 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003026 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004159 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003237 | | 6 4 1 2 | 10 7 3 1 | 42 52 | (+) 17756 | 0.002927 | | 6 4 1 2 | 13 7 3 1 | 45 52 | (+) 17759 | 0.002905 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003738 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003007 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.002907 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004543 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006775 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003265 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003430 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003122 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | 0.002914 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006723 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004845 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003044 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003522 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004042 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003494 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007153 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004861 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.002919 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005240 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003026 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004313 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003666 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003097 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003364 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.002947 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006723 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003237 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003738 | | 7 1 1 2 | 10 15 2 1 | 26 60 | (+) 31420 | 0.002927 | | 7 1 1 2 | 13 15 2 1 | 29 60 | (+) 31423 | 0.002905 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.002907 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | -0.002914 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003007 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004845 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004160 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004543 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006775 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003265 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003430 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003122 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003044 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003842 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003512 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003258 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003011 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004755 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003270 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003855 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004496 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003081 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004245 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003090 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003079 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.002944 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004019 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003676 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003272 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004666 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007771 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004343 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.002897 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003602 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003842 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003512 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003258 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003011 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007770 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004343 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003081 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004244 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003090 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003079 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004019 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003676 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007604 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004754 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003796 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003270 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006768 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003855 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003272 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004665 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.002897 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004495 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003560 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.002944 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3098 % Double Excitation Contribution (+/-): 0.1602 % / 0.5300 % ||T1||/||T2|| : 11.9952 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 | 41 | | 0.675497 | | 7 2 | 1 1 | 25 | | -0.675491 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003492 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004964 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003559 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004510 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003326 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004057 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003593 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007058 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004168 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.003947 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005568 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007157 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005266 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004498 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003645 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003783 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004056 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003593 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007712 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.005569 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004813 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007157 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007413 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005265 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004498 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007058 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004168 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003947 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003645 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003783 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004964 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004209 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003559 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004510 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003326 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003492 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003652 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004257 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003641 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004257 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003641 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015902 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.005542 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.005503 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009062 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.012596 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005925 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004907 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003463 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004197 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005532 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004620 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006940 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003645 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003648 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005532 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003652 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004257 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003641 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004257 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003641 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015902 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005542 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005503 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.012596 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005925 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004907 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003463 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003648 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005532 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005532 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004197 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004620 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006940 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003645 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004057 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003593 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003449 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.004449 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004621 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003461 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005886 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.004561 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003845 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004230 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003783 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003547 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004974 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003441 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.008291 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004522 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003903 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003336 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004057 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003593 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003449 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008291 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004522 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004561 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004230 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003783 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007712 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004449 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004813 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004621 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007413 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003461 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003547 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004974 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005886 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004209 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003846 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003903 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003441 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.3102 % / 0.8667 % ||T1||/||T2|| : 9.1634 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 | 41 | | 0.210980 | | 6 3 | 2 1 | 42 | | 0.665233 | | 7 2 | 1 1 | 25 | | 0.210955 | | 7 2 | 2 1 | 26 | | 0.665153 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006546 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007104 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.011316 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014044 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014040 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | 0.004396 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.011319 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018055 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007104 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009081 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006546 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006222 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.004799 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005752 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009774 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009996 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005413 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005971 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005413 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.009773 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.005757 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006921 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009647 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005892 | | 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.004535 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006083 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004994 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005750 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006220 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.004799 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009774 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009996 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005972 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.009771 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.005757 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | 0.005956 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006093 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006922 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009649 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005894 | | 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.004535 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006084 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004995 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016639 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007928 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016077 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005827 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006730 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.014032 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.008103 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.014208 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007191 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010480 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006800 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008621 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005404 | | 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004446 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006388 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.012754 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004841 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007837 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010110 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.010017 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.007784 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.009649 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015399 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007026 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007221 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.007304 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010372 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007769 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015399 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007026 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.008101 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.014206 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007192 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010482 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005406 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006800 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008621 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.012756 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004842 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007837 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016642 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007929 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | -0.004397 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010112 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.010020 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.007785 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.009651 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007222 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.007306 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018059 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.014035 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004447 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009083 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006390 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010374 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007770 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016080 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005828 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.004339 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.4406968139802103 Iter. 1: Coupled cluster CCSD energy : -109.4293387483849642 Iter. 2: Coupled cluster CCSD energy : -109.4369843367802417 Iter. 3: Coupled cluster CCSD energy : -109.4381863545675486 Iter. 4: Coupled cluster CCSD energy : -109.4384551135718766 Iter. 5: Coupled cluster CCSD energy : -109.4384934996317327 Iter. 6: Coupled cluster CCSD energy : -109.4385041624119026 Iter. 7: Coupled cluster CCSD energy : -109.4385054258474383 Iter. 8: Coupled cluster CCSD energy : -109.4385054965379567 Iter. 9: Coupled cluster CCSD energy : -109.4385054819466490 Iter. 10: Coupled cluster CCSD energy : -109.4385054935519577 Iter. 11: Coupled cluster CCSD energy : -109.4385054930247492 CCSD energy converged to within 0.10D-07 is -109.438505493025 Final 2-norm of the CC vector function: 1.31829107D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9801645072 Total RSTAR energy: -109.4406968140 Total CCSD energy: -109.4385054930 +--------------------------------------------+ ! 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: 59609 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 0.6038602812 16.4318741201 2 0.6827286414 18.5779913733 3 0.7303283527 19.8732454060 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.834645211853115 @@ 1 2 -108.755776851588536 @@ 1 3 -108.708177140278309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2573 % Double Excitation Contribution : 5.7427 % ||T1||/||T2|| : 4.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.951879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.056206 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.084945 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049523 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.084945 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194172 Printed all double excitations greater than 0.047928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5867 % Double Excitation Contribution : 5.4133 % ||T1||/||T2|| : 4.1801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.664452 | | 2 2 | 1 1 | 82 | | -0.319433 | | 3 3 | 1 1 | 97 | | -0.319433 | | 5 5 | 1 2 | 140 | | 0.532827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050283 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.046753 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.048978 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.048978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194511 Printed all double excitations greater than 0.046533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1036 % Double Excitation Contribution : 7.8964 % ||T1||/||T2|| : 3.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.615917 | | 5 5 | 1 2 | 140 | | -0.723717 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.098072 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.098072 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.067335 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.067335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191941 Printed all double excitations greater than 0.056201 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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 0.5588076791 15.2059304559 2 0.6611015581 17.9894885002 3 0.6909892375 18.8027736276 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.879697813908550 @@ 1 2 -108.777403934888554 @@ 1 3 -108.747516255488122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5837 % Double Excitation Contribution (+/-): 0.3531 % / 1.0632 % ||T1||/||T2|| : 8.3431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950929 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.039478 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.039478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4945 % Double Excitation Contribution (+/-): 0.2579 % / 1.2476 % ||T1||/||T2|| : 8.0883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.757094 | | 5 5 | 1 2 | 140 | | -0.608630 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.027051 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.027051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9161 % Double Excitation Contribution (+/-): 0.3179 % / 0.7659 % ||T1||/||T2|| : 9.5532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.677939 | | 3 3 | 1 1 | 97 | | 0.677939 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.027220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020822 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.5300450254 14.4232588360 2 0.6389870016 17.3877208064 3 0.6604671300 17.9722248328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.908460467579133 @@ 2 2 -108.799518491400320 @@ 2 3 -108.778038363011618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0149 % Double Excitation Contribution : 9.9851 % ||T1||/||T2|| : 3.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.919255 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188225 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.073306 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.110827 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.076265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189752 Printed all double excitations greater than 0.063199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5716 % Double Excitation Contribution : 5.4284 % ||T1||/||T2|| : 4.1739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.205107 | | 2 1 | 1 3 | 31 | | 0.943901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071231 | | 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.047761 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.078095 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046718 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.080271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194496 Printed all double excitations greater than 0.046598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9782 % Double Excitation Contribution : 4.0218 % ||T1||/||T2|| : 4.8851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.951719 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062061 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044943 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.045872 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040109 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.4401422462 11.9768797685 2 0.6228240377 16.9479041854 3 0.6523088565 17.7502269177 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.998363246818982 @@ 2 2 -108.815681455312998 @@ 2 3 -108.786196636529411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.2347 % / 1.3815 % ||T1||/||T2|| : 7.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.945797 | | 6 5 | 2 2 | 98 | | -0.278969 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.031894 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.027672 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.056645 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027968 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025682 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.026998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5638 % Double Excitation Contribution (+/-): 0.3211 % / 1.1151 % ||T1||/||T2|| : 8.2844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.492222 | | 2 1 | 1 3 | 31 | | 0.844676 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.024220 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037193 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.035188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5366 % Double Excitation Contribution (+/-): 0.2629 % / 1.2005 % ||T1||/||T2|| : 8.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.833392 | | 2 1 | 1 3 | 31 | | -0.506754 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.026874 | | 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.025899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.5300450254 14.4232588360 2 0.6389870016 17.3877208064 3 0.6604671300 17.9722248328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.908460467579118 @@ 3 2 -108.799518491400733 @@ 3 3 -108.778038363011618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0149 % Double Excitation Contribution : 9.9851 % ||T1||/||T2|| : 3.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.919255 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.110827 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.188225 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.073306 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.076265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189752 Printed all double excitations greater than 0.063199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5716 % Double Excitation Contribution : 5.4284 % ||T1||/||T2|| : 4.1739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.205107 | | 3 1 | 1 3 | 31 | | 0.943901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071231 | | 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.047761 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.080271 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.078095 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.046718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194496 Printed all double excitations greater than 0.046598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9782 % Double Excitation Contribution : 4.0218 % ||T1||/||T2|| : 4.8851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.951719 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044943 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062061 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.045872 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040109 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.4401422462 11.9768797685 2 0.6228240377 16.9479041854 3 0.6523088565 17.7502269177 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.998363246818968 @@ 3 2 -108.815681455313282 @@ 3 3 -108.786196636529525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.2347 % / 1.3815 % ||T1||/||T2|| : 7.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.945797 | | 7 5 | 2 2 | 98 | | -0.278969 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.056645 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027968 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.031894 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025682 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.027672 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.026998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5638 % Double Excitation Contribution (+/-): 0.3211 % / 1.1151 % ||T1||/||T2|| : 8.2844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.492222 | | 3 1 | 1 3 | 31 | | 0.844676 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.024220 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035188 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.037193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5366 % Double Excitation Contribution (+/-): 0.2629 % / 1.2005 % ||T1||/||T2|| : 8.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.833392 | | 3 1 | 1 3 | 31 | | -0.506754 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.025899 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.026874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024195 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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 0.7092820428 19.3005461812 2 0.7143220651 19.4376921642 3 0.9027811957 24.5659259749 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.729223450174871 @@ 4 2 -108.724183427882721 @@ 4 3 -108.535724297281547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7259 % Double Excitation Contribution : 4.2741 % ||T1||/||T2|| : 4.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.688211 | | 3 2 | 1 1 | 25 | | 0.688211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011327 | | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.008804 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009743 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009743 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008804 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.012955 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.010775 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.011011 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.009839 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.011409 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009538 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.021515 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.013661 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.027245 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.014710 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.011409 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009538 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011011 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.012955 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009839 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010775 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014636 | | 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.016806 | | 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.009755 | | 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.009755 | | 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011231 | | 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.010627 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.014636 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.026130 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.008383 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021515 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.027245 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.013661 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.014710 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.026130 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.008383 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.031711 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.018846 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.019676 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.027487 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.010689 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.019610 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.009749 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040503 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012604 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.015893 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.009894 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008417 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039039 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.018158 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039039 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.018158 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.027487 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010689 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.019610 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009749 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009894 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | 0.008417 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040503 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012604 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.015893 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.031711 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018846 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.019676 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.012137 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009250 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.012567 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.008704 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029211 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.015732 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012137 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009250 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008453 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009415 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012567 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.008704 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.029211 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.015732 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008453 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009415 | | 3 2 5 5 | 1 1 2 2 | 100 100 | 35620 | -0.009191 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.009834 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.009834 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.021475 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019859 | | 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.008671 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.026259 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.016131 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011065 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.008291 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.033855 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.019242 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009889 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.016029 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.016329 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.012958 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.008291 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.026259 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016131 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021475 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.019859 | | 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.008671 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.016029 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.016329 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033855 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.019242 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.012958 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.009889 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.008270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0252 % Double Excitation Contribution : 3.9748 % ||T1||/||T2|| : 4.9152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.689412 | | 3 2 | 1 1 | 25 | | -0.689412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.008946 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010269 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010269 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008946 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013547 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010899 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.009988 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010306 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013547 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010899 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010306 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.022974 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.014205 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029598 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.014708 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013547 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010306 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010899 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.009988 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013547 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010306 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010899 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015119 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015119 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015119 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015119 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.026591 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.008785 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.022974 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029598 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014205 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.014708 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.026591 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.008785 | | 4 1 1 1 | 2 21 3 1 | 18 21 | 13962 | 0.007980 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.008262 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.030855 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019323 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.008262 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.019666 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.027433 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.010388 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.019770 | | 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.008131 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009718 | | 3 1 2 1 | 9 21 1 1 | 33 21 | 13977 | -0.007980 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.008262 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035865 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012646 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.015206 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009140 | | 2 1 3 1 | 9 4 1 3 | 48 58 | 16582 | 0.007980 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | -0.008287 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035865 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.017904 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035865 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017904 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.027433 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010388 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.019770 | | 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.008131 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009718 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009140 | | 3 2 2 2 | 9 13 1 1 | 33 94 | 19087 | 0.007980 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | 0.008287 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035865 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012646 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.015206 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.030855 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019323 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.008262 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.019666 | | 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.008131 | | 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.008131 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.011670 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.009075 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013365 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009127 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.031166 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.015883 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.011670 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009075 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008183 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009420 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.013365 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009127 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.031166 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.015883 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008183 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009420 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010631 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010631 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.014391 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.011487 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.025620 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014544 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.008867 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.009403 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027823 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014544 | | 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | 0.008445 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.009929 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.014391 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.013691 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.010616 | | 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.008035 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.009403 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.025620 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014544 | | 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | -0.008445 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.014391 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.011487 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.014391 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.013691 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027823 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014544 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.010616 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.009929 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.008867 | | 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.007975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8653 % Double Excitation Contribution : 87.1347 % ||T1||/||T2|| : 0.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | -0.354828 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.401015 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.758601 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.211988 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.211988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.071736 Printed all double excitations greater than 0.186692 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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 0.7022895591 19.1102710194 2 0.7146663700 19.4470611751 3 0.9390415134 25.5526194106 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.736215933921173 @@ 4 2 -108.723839123059420 @@ 4 3 -108.499463979612017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8629 % Double Excitation Contribution (+/-): 0.2184 % / 0.9187 % ||T1||/||T2|| : 9.3244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.698434 | | 3 2 | 1 1 | 25 | | 0.698434 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004481 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004923 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004923 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004481 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005775 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004701 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004295 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006821 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005463 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005133 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004624 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010987 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006959 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013900 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.007053 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004295 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006821 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005133 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005463 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005775 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004701 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007779 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007806 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007779 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009029 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013674 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004624 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010987 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013900 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.006959 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007053 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009029 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013674 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010584 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.016081 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008545 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009771 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007990 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010049 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009842 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.014062 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004518 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005458 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005291 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009995 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004722 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004947 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016454 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006695 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007770 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004798 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006299 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015871 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009006 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008913 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015871 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008913 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009842 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014062 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004518 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005458 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005291 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009995 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004722 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004947 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004798 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006299 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016454 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006695 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007770 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010584 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.016081 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008545 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009771 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007990 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010049 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009006 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006548 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004625 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006682 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004532 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015267 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.007799 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.006548 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004625 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005159 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006682 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004532 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015267 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.007799 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005159 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005181 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005181 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009885 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.007101 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.006307 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.009718 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004718 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004887 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005439 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.015669 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007499 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005235 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005893 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005439 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009718 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004718 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005235 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.009885 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006307 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007101 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.015669 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007499 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005893 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.004265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7251 % Double Excitation Contribution (+/-): 0.2316 % / 1.0433 % ||T1||/||T2|| : 8.7998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.699093 | | 3 2 | 1 1 | 25 | | -0.699093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005905 | | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | 0.004552 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005123 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005123 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004552 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006001 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.004841 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006001 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004841 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005093 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011662 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007215 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014628 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.007661 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006001 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.004841 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006001 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004841 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008785 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005156 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005156 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005746 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006373 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005746 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010229 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013870 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005093 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011662 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014628 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007215 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007661 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.010229 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013870 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.010531 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.016344 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008302 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009625 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007922 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010025 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009720 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014108 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005477 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005221 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010060 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004701 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.004973 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018683 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006790 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007920 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005156 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006424 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017354 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010250 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008909 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017354 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008909 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009720 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014108 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005477 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005221 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010060 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004701 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004973 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005156 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006424 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018683 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006790 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007920 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010531 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.016344 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008302 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009625 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007922 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010025 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010250 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006370 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.004682 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006493 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015415 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.008181 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.006370 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004682 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005226 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.006493 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.015415 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.008181 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005226 | | 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | -0.004986 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005197 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005197 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.012850 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008369 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.010438 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009496 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.005194 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005741 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004788 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017958 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009491 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.006845 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.004788 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009496 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.005194 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.012850 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.010438 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008369 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017958 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009491 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006845 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.004516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0125 % Double Excitation Contribution (+/-): 0.1436 % / 96.8440 % ||T1||/||T2|| : 0.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.037203 | | 3 2 | 1 1 | 25 | | 0.037203 | | 4 1 | 1 3 | 17 | | 0.158385 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.452303 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.411895 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.452303 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.411895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8811 Printed all single excitations greater than 0.034713 Printed all double excitations greater than 0.196964 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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 0.4587672612 12.4836922087 2 0.5962969029 16.2260641293 3 0.6329828581 17.2243397514 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.979738231779095 @@ 5 2 -108.842208590077590 @@ 5 3 -108.805522634876596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5690 % Double Excitation Contribution : 3.4310 % ||T1||/||T2|| : 5.3053 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 | 85 | | 0.669701 | | 7 3 | 1 1 | 101 | | -0.669701 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.056068 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.056068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2274 % Double Excitation Contribution : 4.7726 % ||T1||/||T2|| : 4.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.387221 | | 5 1 | 1 3 | 57 | | 0.689736 | | 6 2 | 1 1 | 85 | | 0.391184 | | 7 3 | 1 1 | 101 | | 0.391184 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.055324 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.045044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195169 Printed all double excitations greater than 0.043692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2220 % Double Excitation Contribution : 5.7780 % ||T1||/||T2|| : 4.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.438521 | | 5 1 | 1 3 | 57 | | 0.638334 | | 6 2 | 1 1 | 85 | | -0.388683 | | 7 3 | 1 1 | 101 | | -0.388683 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069523 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.051933 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069523 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.051933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048075 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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 0.3628528567 9.8737284944 2 0.4062209794 11.0538351456 3 0.5861762766 15.9506678777 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.075652636360871 @@ 5 2 -109.032284513586319 @@ 5 3 -108.852329216411547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4158 % Double Excitation Contribution (+/-): 0.1497 % / 0.4345 % ||T1||/||T2|| : 13.0449 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 | 85 | | 0.659494 | | 6 2 | 2 1 | 86 | | -0.234799 | | 7 3 | 1 1 | 101 | | 0.659494 | | 7 3 | 2 1 | 102 | | -0.234799 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005842 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006937 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004978 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003704 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004518 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003319 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003552 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003431 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009618 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003186 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006151 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003202 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003319 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003704 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004518 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003552 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003431 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003186 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006151 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003202 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003386 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003071 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006937 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008477 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004978 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005609 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009618 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005842 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005145 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003149 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005208 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003147 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003234 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003269 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003234 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003269 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003885 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008303 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005452 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003342 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008303 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005452 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003342 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003536 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003536 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007712 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003943 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004753 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004379 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003696 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003647 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003181 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003538 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007712 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003943 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006315 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003912 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003132 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003677 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008686 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004409 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008865 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003636 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003288 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003452 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005969 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006012 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003507 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008865 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003636 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005969 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003949 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003885 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008303 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005452 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003342 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008303 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005452 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003342 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003536 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003536 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004753 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004379 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003696 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003647 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003181 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007712 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003943 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003538 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007712 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003943 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008865 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003636 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005969 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003132 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006012 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003507 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006315 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003912 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003677 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008686 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004409 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008865 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003636 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003288 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003452 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005969 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003949 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003319 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003319 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008477 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005609 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005145 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003149 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005208 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003386 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003147 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3753 % Double Excitation Contribution (+/-): 0.1081 % / 0.5166 % ||T1||/||T2|| : 12.6123 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 | 85 | | 0.667758 | | 6 2 | 2 1 | 86 | | -0.215863 | | 7 3 | 1 1 | 101 | | -0.667758 | | 7 3 | 2 1 | 102 | | 0.215863 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005744 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010925 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003605 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007179 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004533 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007277 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003886 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006701 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003387 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004002 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004430 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003907 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003555 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003981 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003184 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003184 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004461 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003715 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009748 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003449 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005554 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003292 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003184 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003184 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004533 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004002 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004461 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003715 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003449 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005554 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003292 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004430 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003555 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003981 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004893 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010925 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004880 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003605 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007179 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009748 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005744 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007277 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003886 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006701 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003387 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003907 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003979 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008482 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005730 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003354 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004220 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003904 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003545 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004703 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004585 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003920 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003781 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003777 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003585 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007655 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003956 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006922 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004143 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003239 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003460 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004331 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004057 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009006 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004461 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008711 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003550 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003319 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003596 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005912 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003938 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003979 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004220 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003904 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008482 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005730 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003354 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003545 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004703 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004585 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003920 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003781 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003777 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003585 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007655 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003956 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003239 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004331 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003460 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006922 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004143 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004057 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009006 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004461 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008711 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003550 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003319 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003596 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005912 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003938 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003896 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004631 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003853 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004889 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003965 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005372 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003538 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005436 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003907 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003896 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004631 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003853 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004889 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004893 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003965 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004880 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005372 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003538 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005436 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6313 % Double Excitation Contribution (+/-): 0.2761 % / 1.0926 % ||T1||/||T2|| : 8.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.314894 | | 5 1 | 1 3 | 57 | | 0.913542 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034848 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023398 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.4002767006 10.8920830917 2 0.7008175595 19.0702158738 3 0.7307281041 19.8841231941 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.038228792375378 @@ 6 2 -108.737687933481709 @@ 6 3 -108.707777388908724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4026 % Double Excitation Contribution : 5.5974 % ||T1||/||T2|| : 4.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.937441 | | 6 1 | 2 3 | 34 | | -0.238282 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079183 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.054209 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.124882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7866 % Double Excitation Contribution : 4.2134 % ||T1||/||T2|| : 4.7680 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 | 49 | | 0.968904 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041919 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.041770 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043874 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053529 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046351 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058505 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042566 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.041650 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9398 % Double Excitation Contribution : 7.0602 % ||T1||/||T2|| : 3.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.940580 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.054243 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.098701 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094661 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.054917 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056982 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.059519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192811 Printed all double excitations greater than 0.053142 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.3495553326 9.5118844575 2 0.6906714541 18.7941263004 3 0.7230087100 19.6740677952 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.088950160442977 @@ 6 2 -108.747834038923102 @@ 6 3 -108.715496783015581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7860 % Double Excitation Contribution (+/-): 0.2364 % / 0.9776 % ||T1||/||T2|| : 9.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.950200 | | 6 1 | 2 3 | 34 | | -0.278015 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044131 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023190 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026079 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7489 % Double Excitation Contribution (+/-): 0.2780 % / 0.9732 % ||T1||/||T2|| : 8.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.259801 | | 5 2 | 1 1 | 49 | | 0.933254 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.022924 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024161 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8898 % Double Excitation Contribution (+/-): 0.2443 % / 1.8660 % ||T1||/||T2|| : 6.8109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.898690 | | 5 2 | 1 1 | 49 | | -0.296753 | | 6 1 | 2 3 | 34 | | 0.258724 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.046055 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.043572 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.040627 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.030753 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.031186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029053 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.4002767006 10.8920830917 2 0.7008175595 19.0702158738 3 0.7307281041 19.8841231941 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.038228792375364 @@ 7 2 -108.737687933481723 @@ 7 3 -108.707777388909150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4026 % Double Excitation Contribution : 5.5974 % ||T1||/||T2|| : 4.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.937441 | | 7 1 | 2 3 | 34 | | -0.238282 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.124882 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.054209 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7866 % Double Excitation Contribution : 4.2134 % ||T1||/||T2|| : 4.7680 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 | 57 | | 0.968904 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041919 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.041770 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043874 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058505 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042566 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.041650 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043124 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046351 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9398 % Double Excitation Contribution : 7.0602 % ||T1||/||T2|| : 3.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.940580 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.054917 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094661 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.098701 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.054243 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.059519 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192811 Printed all double excitations greater than 0.053142 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.3495553326 9.5118844575 2 0.6906714541 18.7941263004 3 0.7230087100 19.6740677952 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.088950160442977 @@ 7 2 -108.747834038923102 @@ 7 3 -108.715496783015922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7860 % Double Excitation Contribution (+/-): 0.2364 % / 0.9776 % ||T1||/||T2|| : 9.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.950200 | | 7 1 | 2 3 | 34 | | -0.278015 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026079 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023190 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024345 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7489 % Double Excitation Contribution (+/-): 0.2780 % / 0.9732 % ||T1||/||T2|| : 8.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.259801 | | 5 3 | 1 1 | 57 | | 0.933254 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.022924 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022388 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8898 % Double Excitation Contribution (+/-): 0.2443 % / 1.8660 % ||T1||/||T2|| : 6.8109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.898690 | | 5 3 | 1 1 | 57 | | -0.296753 | | 7 1 | 2 3 | 34 | | 0.258724 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.043572 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.046055 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.031186 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.040627 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.030753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029053 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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 0.4443869051 12.0923828126 2 0.4587672148 12.4836909451 3 0.8794965319 23.9323180402 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.994118587923921 @@ 8 2 -108.979738278217070 @@ 8 3 -108.559008961150653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5404 % Double Excitation Contribution : 2.4596 % ||T1||/||T2|| : 6.2973 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 | 41 | | -0.668714 | | 7 2 | 1 1 | 25 | | 0.668714 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010181 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008129 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006772 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008060 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008001 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009172 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007737 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010042 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012498 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010630 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009393 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010542 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006843 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017054 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009939 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010542 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009706 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010964 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007886 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009172 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007737 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010042 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017054 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009939 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010542 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009706 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012498 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010630 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009393 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010542 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006843 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010964 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007886 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006772 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008060 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008001 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010181 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008129 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007909 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016841 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011331 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006525 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.016841 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011331 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006525 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006636 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006636 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008986 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.009360 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007923 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007759 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015667 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007880 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015667 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007880 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.008623 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008623 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006867 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006867 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018158 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007321 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018158 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007321 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012037 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012037 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008543 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007909 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.016841 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011331 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006525 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016841 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011331 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006525 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006636 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006636 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015667 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007880 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008986 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.009360 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007923 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007759 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015667 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007880 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018158 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007321 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008623 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006867 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.008623 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006867 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012037 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018158 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007321 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012037 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008543 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009172 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007737 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009432 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010542 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007541 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008144 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008006 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011553 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009801 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010042 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007614 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008133 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.009465 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010964 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007886 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011176 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006690 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011607 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015856 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010542 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010405 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006755 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008101 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009172 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007737 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011607 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015856 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010542 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010405 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009801 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010042 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007614 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.009465 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010964 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009432 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010542 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007541 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007886 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011176 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006755 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011553 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008133 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008101 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008144 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008006 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.006273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5690 % Double Excitation Contribution : 3.4310 % ||T1||/||T2|| : 5.3053 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 | 41 | | 0.669700 | | 7 2 | 1 1 | 25 | | 0.669700 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.056066 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.056066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4769 % Double Excitation Contribution : 5.5231 % ||T1||/||T2|| : 4.1359 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 | 42 | | 0.659535 | | 7 2 | 2 1 | 26 | | 0.659382 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.053420 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.053429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.194398 Printed all double excitations greater than 0.047003 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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 0.4062208581 11.0538318440 2 0.4392934377 11.9537825139 3 0.8693532080 23.6563041564 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.032284634919193 @@ 8 2 -108.999212055335576 @@ 8 3 -108.569152285049157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3753 % Double Excitation Contribution (+/-): 0.1081 % / 0.5166 % ||T1||/||T2|| : 12.6123 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 | 41 | | 0.667756 | | 6 3 | 2 1 | 42 | | -0.215866 | | 7 2 | 1 1 | 25 | | 0.667756 | | 7 2 | 2 1 | 26 | | -0.215866 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004758 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003428 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004228 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003184 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003601 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005210 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003922 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006122 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006426 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005425 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003959 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003184 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004893 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006122 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006426 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004881 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005425 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003959 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003601 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005210 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003922 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004758 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003428 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004228 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003980 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008481 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005729 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003354 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004220 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003905 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003544 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004705 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004585 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003920 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003781 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007657 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003956 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003774 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003584 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006921 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004142 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003239 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004331 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003460 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004057 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009007 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004461 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003538 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003320 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003596 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008712 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003551 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005912 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003937 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003980 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004220 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003905 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008481 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005729 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003354 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003544 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007657 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003956 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004705 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004585 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003920 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003781 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003774 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003584 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008712 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003551 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003239 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004331 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003460 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005912 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006921 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004142 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004057 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009007 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004461 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003538 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003320 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003596 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003937 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003896 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004630 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003184 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003852 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004303 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005371 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003539 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005397 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004462 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004894 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003716 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003804 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004534 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005436 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003907 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003448 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005555 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003298 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007588 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005909 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003896 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003292 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004001 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003896 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004630 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003184 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003852 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007588 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005909 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003896 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004462 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004894 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003716 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004534 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005436 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004893 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004303 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004881 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005371 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003539 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003907 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003448 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005555 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003292 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005397 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003804 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004001 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0059 % Double Excitation Contribution (+/-): 0.1331 % / 0.8610 % ||T1||/||T2|| : 9.9794 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 | 41 | | 0.673135 | | 6 3 | 2 1 | 42 | | -0.199326 | | 7 2 | 1 1 | 25 | | -0.673135 | | 7 2 | 2 1 | 26 | | 0.199326 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028301 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3712 % Double Excitation Contribution (+/-): 0.2512 % / 1.3776 % ||T1||/||T2|| : 7.7715 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 | 41 | | 0.216055 | | 6 3 | 2 1 | 42 | | 0.661341 | | 7 2 | 1 1 | 25 | | 0.216046 | | 7 2 | 2 1 | 26 | | 0.661310 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.026167 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.026168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025525 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.4385054930247492 Iter. 1: Coupled cluster CC3 energy : -109.4577654356965866 Iter. 2: Coupled cluster CC3 energy : -109.4566406701827077 Iter. 3: Coupled cluster CC3 energy : -109.4571854639429915 Iter. 4: Coupled cluster CC3 energy : -109.4572143465978229 Iter. 5: Coupled cluster CC3 energy : -109.4572173899146037 Iter. 6: Coupled cluster CC3 energy : -109.4572194329712289 Iter. 7: Coupled cluster CC3 energy : -109.4572204989284785 Iter. 8: Coupled cluster CC3 energy : -109.4572205571979424 Iter. 9: Coupled cluster CC3 energy : -109.4572205878079956 Iter. 10: Coupled cluster CC3 energy : -109.4572205941145882 CC3 energy converged to within 0.10D-07 is -109.457220594115 Final 2-norm of the CC vector function: 2.09228913D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9801645072 Total RSTAR energy: -109.4385054930 Total CC3 energy: -109.4572205941 +--------------------------------------------+ ! 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: 59609 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= 0.730328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5985073446 16.2862133063 2 0.6773538473 18.4317357844 3 0.7252827520 19.7359476259 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.858713249519866 @@ 1 2 -108.779866746835850 @@ 1 3 -108.731937842101232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2869 % Double Excitation Contribution : 7.7131 % ||T1||/||T2|| : 3.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070319 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055871 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055871 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101203 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9449 % Double Excitation Contribution : 7.0551 % ||T1||/||T2|| : 3.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.650595 | | 2 2 | 1 1 | 82 | | -0.330380 | | 3 3 | 1 1 | 97 | | -0.330380 | | 5 5 | 1 2 | 140 | | 0.523491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058115 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055550 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192816 Printed all double excitations greater than 0.053123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1229 % Double Excitation Contribution : 11.8771 % ||T1||/||T2|| : 2.7239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.608982 | | 5 5 | 1 2 | 140 | | -0.701668 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.127037 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.127037 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081158 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.187748 Printed all double excitations greater than 0.068926 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= 0.725283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598514 16.286402 2 0.677360 18.431892 3 0.725291 19.736180 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.731929307259321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2906 % Double Excitation Contribution : 7.7094 % ||T1||/||T2|| : 3.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070288 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055857 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055857 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101174 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192136 Printed all double excitations greater than 0.055532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9453 % Double Excitation Contribution : 7.0547 % ||T1||/||T2|| : 3.6297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.650630 | | 2 2 | 1 1 | 82 | | -0.330382 | | 3 3 | 1 1 | 97 | | -0.330382 | | 5 5 | 1 2 | 140 | | 0.523443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058122 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055558 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192816 Printed all double excitations greater than 0.053121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1304 % Double Excitation Contribution : 11.8696 % ||T1||/||T2|| : 2.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.608987 | | 5 5 | 1 2 | 140 | | -0.701715 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.126985 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.126985 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081127 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.187756 Printed all double excitations greater than 0.068905 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= 0.677360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598567 16.287832 2 0.677455 18.434480 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.779765895116654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3313 % Double Excitation Contribution : 7.6687 % ||T1||/||T2|| : 3.4699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.069944 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055676 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055676 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.100836 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.100836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.192178 Printed all double excitations greater than 0.055385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9792 % Double Excitation Contribution : 7.0208 % ||T1||/||T2|| : 3.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.650970 | | 2 2 | 1 1 | 82 | | -0.330048 | | 3 3 | 1 1 | 97 | | -0.330048 | | 5 5 | 1 2 | 140 | | 0.523696 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057957 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055440 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192851 Printed all double excitations greater than 0.052994 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598657 16.290291 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.858563411173122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3942 % Double Excitation Contribution : 7.6058 % ||T1||/||T2|| : 3.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.069426 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055406 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055406 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.100323 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.055223 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.100323 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.055223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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= 0.690989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5543677307 15.0851133148 2 0.6573565917 17.8875827800 3 0.6834850129 18.5985732877 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.902852863373099 @@ 1 2 -108.799864002402217 @@ 1 3 -108.773735581215675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1612 % Double Excitation Contribution (+/-): 0.4609 % / 1.3779 % ||T1||/||T2|| : 7.3064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948596 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046151 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0225 % Double Excitation Contribution (+/-): 0.3299 % / 1.6476 % ||T1||/||T2|| : 7.0404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.754821 | | 5 5 | 1 2 | 140 | | -0.605817 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029792 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029792 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030735 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6051 % Double Excitation Contribution (+/-): 0.4180 % / 0.9769 % ||T1||/||T2|| : 8.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.680185 | | 3 3 | 1 1 | 97 | | 0.680185 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023621 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= 0.683485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554357 15.084833 2 0.657346 17.887291 3 0.683510 18.599246 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.773710867786875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1612 % Double Excitation Contribution (+/-): 0.4609 % / 1.3778 % ||T1||/||T2|| : 7.3065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948608 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046151 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0226 % Double Excitation Contribution (+/-): 0.3299 % / 1.6476 % ||T1||/||T2|| : 7.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.754827 | | 5 5 | 1 2 | 140 | | -0.605836 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029790 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029790 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030736 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6058 % Double Excitation Contribution (+/-): 0.4178 % / 0.9764 % ||T1||/||T2|| : 8.4099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.680188 | | 3 3 | 1 1 | 97 | | 0.680188 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023615 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= 0.657346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554398 15.085949 2 0.657391 17.888523 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.799829436982634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1655 % Double Excitation Contribution (+/-): 0.4596 % / 1.3748 % ||T1||/||T2|| : 7.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948658 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046086 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0278 % Double Excitation Contribution (+/-): 0.3288 % / 1.6434 % ||T1||/||T2|| : 7.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.754815 | | 5 5 | 1 2 | 140 | | -0.605896 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029737 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029737 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030702 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028087 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554514 15.089105 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554515 15.089109 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 -108.902706029180521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1818 % Double Excitation Contribution (+/-): 0.4553 % / 1.3628 % ||T1||/||T2|| : 7.3485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948808 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.045816 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.045816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198173 Printed all double excitations greater than 0.026968 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.660467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237863632 14.2529519742 2 0.6346300069 17.2691609483 3 0.6508128577 17.7095187183 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.933434230869196 @@ 2 2 -108.822590587238807 @@ 2 3 -108.806407736463157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1099 % Double Excitation Contribution : 14.8901 % ||T1||/||T2|| : 2.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.892825 | | 6 5 | 2 2 | 98 | | -0.185246 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241524 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088766 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141995 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.079005 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.184510 Printed all double excitations greater than 0.077175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8865 % Double Excitation Contribution : 7.1135 % ||T1||/||T2|| : 3.6136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.194035 | | 2 1 | 1 3 | 31 | | 0.936503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086186 | | 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054806 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091572 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192755 Printed all double excitations greater than 0.053342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7927 % Double Excitation Contribution : 5.2073 % ||T1||/||T2|| : 4.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.942960 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073264 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054527 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.056329 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045639 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= 0.650813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523811 14.253636 2 0.634641 17.269462 3 0.650855 17.710657 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.806365907115847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1260 % Double Excitation Contribution : 14.8740 % ||T1||/||T2|| : 2.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.892920 | | 6 5 | 2 2 | 98 | | -0.185234 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241367 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088732 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141885 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078969 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.184528 Printed all double excitations greater than 0.077134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8927 % Double Excitation Contribution : 7.1073 % ||T1||/||T2|| : 3.6152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.194062 | | 2 1 | 1 3 | 31 | | 0.936533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086127 | | 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054780 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091524 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7969 % Double Excitation Contribution : 5.2031 % ||T1||/||T2|| : 4.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.943002 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073224 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054494 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.056296 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045621 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= 0.634641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523854 14.254800 2 0.634655 17.269843 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.822565520322101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1572 % Double Excitation Contribution : 14.8428 % ||T1||/||T2|| : 2.3953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.893094 | | 6 5 | 2 2 | 98 | | -0.185234 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241046 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088665 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141685 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078879 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.184561 Printed all double excitations greater than 0.077053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9041 % Double Excitation Contribution : 7.0959 % ||T1||/||T2|| : 3.6184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.194054 | | 2 1 | 1 3 | 31 | | 0.936600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086010 | | 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054736 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091436 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192774 Printed all double excitations greater than 0.053276 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524139 14.262539 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524138 14.262523 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.933082515459887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3529 % Double Excitation Contribution : 14.6471 % ||T1||/||T2|| : 2.4140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.894193 | | 6 5 | 2 2 | 98 | | -0.185213 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.239043 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088228 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.140469 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078332 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.103171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.184773 Printed all double excitations greater than 0.076543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.652309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4385823263 11.9344321892 2 0.6182934335 16.8246201725 3 0.6445743582 17.5397605139 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.018638267794543 @@ 2 2 -108.838927160648765 @@ 2 3 -108.812646235878105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7776 % Double Excitation Contribution (+/-): 0.3038 % / 1.9186 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.942712 | | 6 5 | 2 2 | 98 | | -0.278939 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037532 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.034077 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072864 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033979 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1623 % Double Excitation Contribution (+/-): 0.4123 % / 1.4254 % ||T1||/||T2|| : 7.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.553834 | | 2 1 | 1 3 | 31 | | 0.802273 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027698 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041877 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9909 % Double Excitation Contribution (+/-): 0.3470 % / 1.6621 % ||T1||/||T2|| : 6.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.806768 | | 2 1 | 1 3 | 31 | | -0.544680 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033617 | | 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.031618 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.029016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 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= 0.644574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438573 11.934166 2 0.618284 16.824373 3 0.644578 17.539866 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.812642357232477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.3038 % / 1.9187 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.942713 | | 6 5 | 2 2 | 98 | | -0.278936 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037533 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.034077 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072865 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033979 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1617 % Double Excitation Contribution (+/-): 0.4123 % / 1.4260 % ||T1||/||T2|| : 7.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.553338 | | 2 1 | 1 3 | 31 | | 0.802622 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027699 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041892 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.3470 % / 1.6616 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.807036 | | 2 1 | 1 3 | 31 | | -0.544275 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033615 | | 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.031611 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.028996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 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= 0.618284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438626 11.935612 2 0.618346 16.826061 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.838874217881326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7845 % Double Excitation Contribution (+/-): 0.3029 % / 1.9126 % ||T1||/||T2|| : 6.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.942758 | | 6 5 | 2 2 | 98 | | -0.278908 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037453 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.033992 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072696 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033929 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030504 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1677 % Double Excitation Contribution (+/-): 0.4110 % / 1.4213 % ||T1||/||T2|| : 7.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.553202 | | 2 1 | 1 3 | 31 | | 0.802758 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027642 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041807 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027073 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438870 11.942253 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438870 11.942260 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.018350612626477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8209 % Double Excitation Contribution (+/-): 0.2991 % / 1.8801 % ||T1||/||T2|| : 6.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.943002 | | 6 5 | 2 2 | 98 | | -0.278712 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037082 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.033621 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.071752 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033648 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030184 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.035996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.660467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237863632 14.2529519742 2 0.6346300069 17.2691609483 3 0.6508128577 17.7095187183 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.933434230869210 @@ 3 2 -108.822590587238579 @@ 3 3 -108.806407736463143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1099 % Double Excitation Contribution : 14.8901 % ||T1||/||T2|| : 2.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.892825 | | 7 5 | 2 2 | 98 | | -0.185246 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.079005 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141995 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241524 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088766 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.184510 Printed all double excitations greater than 0.077175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8865 % Double Excitation Contribution : 7.1135 % ||T1||/||T2|| : 3.6136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.194035 | | 3 1 | 1 3 | 31 | | 0.936503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086186 | | 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054806 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094818 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192755 Printed all double excitations greater than 0.053342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7927 % Double Excitation Contribution : 5.2073 % ||T1||/||T2|| : 4.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.942960 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054527 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073264 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.056329 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045639 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= 0.650813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523811 14.253636 2 0.634641 17.269462 3 0.650855 17.710657 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.806365907115833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1260 % Double Excitation Contribution : 14.8740 % ||T1||/||T2|| : 2.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.892920 | | 7 5 | 2 2 | 98 | | -0.185234 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078969 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141885 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241367 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088732 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.184528 Printed all double excitations greater than 0.077134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8927 % Double Excitation Contribution : 7.1073 % ||T1||/||T2|| : 3.6152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.194062 | | 3 1 | 1 3 | 31 | | 0.936533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086127 | | 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054780 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094771 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7969 % Double Excitation Contribution : 5.2031 % ||T1||/||T2|| : 4.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.943002 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054494 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073224 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.056296 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045621 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= 0.634641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523854 14.254800 2 0.634655 17.269843 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.822565520321888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1572 % Double Excitation Contribution : 14.8428 % ||T1||/||T2|| : 2.3953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.893094 | | 7 5 | 2 2 | 98 | | -0.185234 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078879 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141685 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241046 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088665 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.184561 Printed all double excitations greater than 0.077053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9041 % Double Excitation Contribution : 7.0959 % ||T1||/||T2|| : 3.6184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.194054 | | 3 1 | 1 3 | 31 | | 0.936600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086010 | | 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054736 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094675 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192774 Printed all double excitations greater than 0.053276 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524139 14.262539 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524138 14.262523 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.933082515459887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3529 % Double Excitation Contribution : 14.6471 % ||T1||/||T2|| : 2.4140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.894193 | | 7 5 | 2 2 | 98 | | -0.185213 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078332 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.140469 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.239043 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088228 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.103171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.184773 Printed all double excitations greater than 0.076543 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.652309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4385823263 11.9344321892 2 0.6182934335 16.8246201725 3 0.6445743582 17.5397605139 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.018638267794557 @@ 3 2 -108.838927160648623 @@ 3 3 -108.812646235878020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7776 % Double Excitation Contribution (+/-): 0.3038 % / 1.9186 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.942712 | | 7 5 | 2 2 | 98 | | -0.278939 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072864 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033979 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037532 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.034077 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1623 % Double Excitation Contribution (+/-): 0.4123 % / 1.4254 % ||T1||/||T2|| : 7.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.553834 | | 3 1 | 1 3 | 31 | | 0.802273 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027698 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039296 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9909 % Double Excitation Contribution (+/-): 0.3470 % / 1.6621 % ||T1||/||T2|| : 6.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.806768 | | 3 1 | 1 3 | 31 | | -0.544680 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.031618 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033617 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.029016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 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= 0.644574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438573 11.934166 2 0.618284 16.824373 3 0.644578 17.539866 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.812642357232406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.3038 % / 1.9187 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.942713 | | 7 5 | 2 2 | 98 | | -0.278936 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072865 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033979 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037533 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.034077 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1617 % Double Excitation Contribution (+/-): 0.4123 % / 1.4260 % ||T1||/||T2|| : 7.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.553338 | | 3 1 | 1 3 | 31 | | 0.802622 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027699 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039314 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.3470 % / 1.6616 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.807036 | | 3 1 | 1 3 | 31 | | -0.544275 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.031611 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033615 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 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= 0.618284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438626 11.935612 2 0.618346 16.826061 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.838874217881170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7845 % Double Excitation Contribution (+/-): 0.3029 % / 1.9126 % ||T1||/||T2|| : 6.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.942758 | | 7 5 | 2 2 | 98 | | -0.278908 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072696 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033929 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037453 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030504 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.033992 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1677 % Double Excitation Contribution (+/-): 0.4110 % / 1.4213 % ||T1||/||T2|| : 7.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.553202 | | 3 1 | 1 3 | 31 | | 0.802758 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027642 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039233 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027073 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438870 11.942253 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438870 11.942260 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.018350612626477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8209 % Double Excitation Contribution (+/-): 0.2991 % / 1.8801 % ||T1||/||T2|| : 6.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.943002 | | 7 5 | 2 2 | 98 | | -0.278712 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.071752 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033648 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037082 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030184 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.033621 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.035996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029524 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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= 0.902781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6997521266 19.0412239695 2 0.7045437694 19.1716112012 3 0.7861338709 21.3917908004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.757468467485126 @@ 4 2 -108.752676824741201 @@ 4 3 -108.671086723255371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4018 % Double Excitation Contribution : 5.5982 % ||T1||/||T2|| : 4.1065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.683524 | | 3 2 | 1 1 | 25 | | 0.683524 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047326 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194321 Printed all double excitations greater than 0.047321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6827 % Double Excitation Contribution : 5.3173 % ||T1||/||T2|| : 4.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684655 | | 3 2 | 1 1 | 25 | | -0.684655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010476 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010476 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014564 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011134 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011696 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010998 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014564 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011134 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010998 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025151 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015295 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036885 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017846 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014564 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010998 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011134 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011696 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014564 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010998 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011134 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016673 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016673 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016673 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016673 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033549 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010890 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025151 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036885 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015295 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017846 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033549 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010890 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036554 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023478 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021329 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031736 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011319 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021759 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010489 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.043292 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012919 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017512 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009452 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.043292 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020589 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.043292 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020589 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031736 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011319 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021759 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010489 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009452 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043292 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012919 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017512 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036554 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023478 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021329 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014735 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010373 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014577 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009857 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.039397 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019430 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014735 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010373 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.010008 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014577 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009857 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.039397 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019430 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010008 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010817 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010817 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.022222 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014259 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.030170 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016134 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009705 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011994 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033644 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016134 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010881 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.022222 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017733 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011920 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011994 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030170 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016134 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.022222 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014259 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.022222 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017733 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033644 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016134 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011920 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010881 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.009224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9884 % Double Excitation Contribution : 98.0116 % ||T1||/||T2|| : 0.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | -0.133985 | | 8 5 | 1 2 | 63 | | 0.031031 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.371901 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.831537 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.233154 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.233154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.028202 Printed all double excitations greater than 0.198002 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= 0.786134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700238 19.054457 2 0.705044 19.185223 3 0.790039 21.498065 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= 0.790039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700225 19.054103 2 0.705031 19.184857 3 0.789914 21.494648 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= 0.789914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700226 19.054114 2 0.705031 19.184869 3 0.789918 21.494758 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.667302743638544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4588 % Double Excitation Contribution : 5.5412 % ||T1||/||T2|| : 4.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.683726 | | 3 2 | 1 1 | 25 | | 0.683726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011386 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009963 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009963 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014041 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011032 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012653 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010561 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012235 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009618 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023542 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014724 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032954 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017195 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012235 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009618 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012653 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014041 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010561 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011032 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015997 | | 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.020005 | | 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011338 | | 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011338 | | 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011849 | | 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011291 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015997 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032546 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010369 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023542 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032954 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014724 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017195 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032546 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010369 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.037066 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022856 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021277 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031564 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011571 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021509 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010485 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047015 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012896 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018114 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010094 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046253 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020739 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046253 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020739 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031564 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011571 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021509 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010485 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010094 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047015 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012896 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018114 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.037066 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022856 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021277 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013201 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014986 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010372 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013740 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009570 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035553 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018525 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014986 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010372 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009978 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013740 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009570 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035553 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018525 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009978 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010045 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010045 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.029143 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.023043 | | 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009501 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.030071 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017124 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011849 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010365 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039393 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020875 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010684 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021999 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018665 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014191 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010365 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030071 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017124 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.029143 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.023043 | | 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009501 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021999 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018665 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039393 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020875 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014191 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010684 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.194380 Printed all double excitations greater than 0.009416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7429 % Double Excitation Contribution : 5.2571 % ||T1||/||T2|| : 4.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684870 | | 3 2 | 1 1 | 25 | | -0.684870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010468 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010468 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014533 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011132 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011622 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010972 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014533 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011132 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010972 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025075 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015265 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036439 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017684 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014533 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010972 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011132 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011622 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014533 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010972 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011132 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016625 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016625 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016625 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016625 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033217 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010809 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025075 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036439 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015265 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017684 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033217 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010809 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036267 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023289 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021281 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031535 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011292 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021690 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010470 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042985 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012908 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017445 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009441 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042985 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020515 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042985 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020515 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031535 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011292 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021690 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010470 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009441 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042985 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012908 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017445 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036267 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023289 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021281 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014603 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010329 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014535 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009837 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038898 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019244 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014603 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010329 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009992 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014535 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009837 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038898 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019244 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009992 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010814 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010814 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.021968 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014195 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.030046 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016111 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009688 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011861 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033466 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016111 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010865 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.021968 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017615 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011891 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011861 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030046 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016111 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021968 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014195 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021968 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017615 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033466 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016111 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011891 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010865 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194672 Printed all double excitations greater than 0.009171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0805 % Double Excitation Contribution : 97.9195 % ||T1||/||T2|| : 0.1458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | -0.137249 | | 8 5 | 1 2 | 63 | | 0.031563 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.375395 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.829093 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.233376 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.233376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.028848 Printed all double excitations greater than 0.197909 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= 0.705031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700555 19.063072 2 0.705369 19.194062 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= 0.705369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700554 19.063043 2 0.705368 19.194032 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.751852859463554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4959 % Double Excitation Contribution : 5.5041 % ||T1||/||T2|| : 4.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.683858 | | 3 2 | 1 1 | 25 | | 0.683858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011391 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009956 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009956 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014019 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011030 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012606 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010541 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012218 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009617 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023494 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014702 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032725 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017105 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012218 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009617 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012606 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014019 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010541 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011030 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015966 | | 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.019904 | | 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011290 | | 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011290 | | 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011838 | | 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011278 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015966 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032346 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010320 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023494 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032725 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014702 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017105 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032346 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010320 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036883 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022732 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021247 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031435 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011552 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021466 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010474 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046817 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012888 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018070 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010089 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046055 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020691 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046055 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020691 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031435 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011552 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021466 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010474 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010089 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046817 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012888 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018070 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036883 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022732 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021247 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013021 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014910 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010350 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013712 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009552 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035306 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018425 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014910 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010350 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009968 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013712 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009552 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035306 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018425 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009968 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010042 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010042 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.028958 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.022985 | | 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009486 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.029998 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017120 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011837 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010305 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039272 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020857 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010674 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021871 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018628 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014169 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010305 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029998 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017120 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.028958 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.022985 | | 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009486 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021871 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018628 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039272 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020857 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014169 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010674 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.009384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7818 % Double Excitation Contribution : 5.2182 % ||T1||/||T2|| : 4.2619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.685009 | | 3 2 | 1 1 | 25 | | -0.685009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010465 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010465 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014514 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011131 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011575 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010954 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014514 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011131 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010954 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025024 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015244 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036164 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017585 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014514 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010954 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011131 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011575 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014514 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010954 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011131 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016591 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016591 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016591 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016591 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033009 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010759 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025024 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036164 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015244 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017585 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033009 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010759 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036084 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023168 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021252 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031406 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011273 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021647 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010459 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042785 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012902 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017402 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009432 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042785 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020466 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042785 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020466 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031406 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011273 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021647 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010459 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009432 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042785 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012902 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017402 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036084 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023168 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021252 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014522 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010301 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014506 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009823 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038594 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019132 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014522 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010301 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009982 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014506 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009823 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038594 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019132 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009982 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010813 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010813 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.021774 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014145 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.029954 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016094 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009675 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011787 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033338 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016094 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010852 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.021774 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017529 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011869 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011787 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029954 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016094 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021774 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014145 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021774 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017529 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033338 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016094 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011869 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010852 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.009137 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700569 19.063456 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.756651451955705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4959 % Double Excitation Contribution : 5.5041 % ||T1||/||T2|| : 4.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.683858 | | 3 2 | 1 1 | 25 | | 0.683858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011391 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009956 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009956 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014019 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011030 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012606 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010541 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012218 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009617 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023494 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014702 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032725 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017105 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012218 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009617 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012606 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014019 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010541 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011030 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015966 | | 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.019904 | | 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011290 | | 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011290 | | 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011838 | | 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011278 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015966 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032346 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010320 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023494 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032725 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014702 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017105 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032346 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010320 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036883 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022732 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021247 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031435 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011552 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021466 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010474 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046817 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012888 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018070 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010089 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046055 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020691 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046055 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020691 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031435 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011552 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021466 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010474 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010089 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046817 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012888 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018070 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036883 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022732 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021247 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013021 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014910 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010350 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013712 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009552 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035306 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018425 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014910 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010350 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009968 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013712 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009552 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035306 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018425 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009968 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010042 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010042 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.028958 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.022985 | | 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009486 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.029998 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017120 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011837 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010305 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039272 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020857 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010674 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021871 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018628 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014169 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010305 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029998 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017120 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.028958 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.022985 | | 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009486 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021871 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018628 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039272 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020857 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014169 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010674 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.009384 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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= 0.939042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6930927683 18.8600136110 2 0.7049876848 19.1836907535 3 0.7602630239 20.6878092448 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.764127825828467 @@ 4 2 -108.752232909348621 @@ 4 3 -108.696957570182462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4514 % Double Excitation Contribution (+/-): 0.2868 % / 1.2618 % ||T1||/||T2|| : 7.9733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697141 | | 3 2 | 1 1 | 25 | | 0.697141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005037 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005037 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006241 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007380 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005607 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005519 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005063 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012080 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007521 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017272 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008520 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007380 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005519 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005607 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006241 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008769 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008907 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008769 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011916 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017535 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005435 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005196 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005063 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012080 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017272 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007521 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008520 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011916 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017535 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005196 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005435 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012569 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019190 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010753 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011856 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008769 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010933 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011803 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016312 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005088 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005959 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006016 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011051 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005366 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020167 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006864 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008935 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005028 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006634 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019497 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010358 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010263 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019497 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010263 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011803 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016312 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005088 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005959 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006016 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011051 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005366 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005028 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006634 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020167 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006864 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008935 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012569 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019190 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010753 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011856 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008769 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010933 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010358 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008398 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005228 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007324 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019096 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009458 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008398 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005228 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005605 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007324 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.019096 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009458 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005605 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005293 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005293 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016931 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008471 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008949 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010050 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005447 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.007154 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019737 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008652 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006751 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006822 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.007154 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010050 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006751 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016931 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008949 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008471 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019737 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008652 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006822 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2647 % Double Excitation Contribution (+/-): 0.3083 % / 1.4270 % ||T1||/||T2|| : 7.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697544 | | 3 2 | 1 1 | 25 | | -0.697544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005980 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006447 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006447 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005645 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012853 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007826 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.018292 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009147 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006447 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006447 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010976 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006111 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006111 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006246 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007069 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006246 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013527 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017990 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005538 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005645 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012853 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.018292 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007826 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009147 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013527 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017990 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005538 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012623 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019473 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010577 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011799 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008733 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010924 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011743 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016391 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005962 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005966 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011127 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005383 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022239 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006980 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009134 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005331 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006757 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.021167 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011761 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010296 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.021167 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010296 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011743 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016391 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005962 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005966 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011127 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005383 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005331 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006757 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022239 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006980 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009134 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012623 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019473 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010577 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011799 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008733 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010924 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011761 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008329 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005437 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007245 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019609 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009933 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008329 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005437 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005689 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007245 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019609 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009933 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005689 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005358 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005358 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019875 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010000 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013274 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009934 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006310 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006446 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021993 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010626 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007788 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006446 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009934 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019875 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013274 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.010000 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021993 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010626 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007788 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.005269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0457 % Double Excitation Contribution (+/-): 0.8197 % / 99.1346 % ||T1||/||T2|| : 0.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.014623 | | 3 2 | 1 1 | 25 | | -0.014623 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.364514 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.830775 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.247488 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.247488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.004278 Printed all double excitations greater than 0.199954 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= 0.760263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693820 18.879793 2 0.705748 19.204368 3 0.766565 20.859303 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= 0.766565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693808 18.879473 2 0.705736 19.204049 3 0.766356 20.853620 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= 0.766356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693808 18.879484 2 0.705736 19.204059 3 0.766363 20.853808 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.690857214809952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4807 % Double Excitation Contribution (+/-): 0.2821 % / 1.2372 % ||T1||/||T2|| : 8.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697236 | | 3 2 | 1 1 | 25 | | 0.697236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005033 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005033 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006221 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007354 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005603 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005492 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005041 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012019 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007494 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016978 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008416 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007354 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005492 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005603 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006221 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008711 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008846 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008711 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011704 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017250 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005350 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005113 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005041 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012019 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016978 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007494 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008416 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011704 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017250 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005113 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005350 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012408 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018955 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010598 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011714 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008737 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010897 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011656 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016155 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005054 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005936 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005976 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010997 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005352 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019923 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006859 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008883 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005013 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006625 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019253 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010301 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010205 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019253 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010205 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011656 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016155 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005054 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005936 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005976 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010997 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005352 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005013 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006625 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019923 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006859 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008883 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012408 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018955 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010598 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011714 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008737 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010897 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010301 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008264 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005196 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007286 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018764 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009337 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008264 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005196 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005585 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007286 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018764 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009337 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005585 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005292 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005292 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016496 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008386 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008807 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010062 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005424 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.007008 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019522 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008613 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006616 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006780 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.007008 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010062 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006616 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016496 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008807 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008386 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019522 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008613 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006780 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.004930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2978 % Double Excitation Contribution (+/-): 0.3031 % / 1.3991 % ||T1||/||T2|| : 7.5993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697658 | | 3 2 | 1 1 | 25 | | -0.697658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005986 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005252 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005252 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006427 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006427 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005614 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012790 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007798 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017954 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009028 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006427 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006427 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010816 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006044 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006044 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006222 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007035 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006222 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013284 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017679 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005450 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005614 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012790 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017954 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007798 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009028 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013284 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017679 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005450 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012454 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019232 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010415 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011650 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008698 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010885 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011591 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016230 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005940 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005924 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011072 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005370 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.021991 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006973 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009079 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005318 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006748 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020922 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011693 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010236 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020922 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010236 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011591 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016230 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005940 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005924 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011072 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005370 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005318 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006748 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.021991 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006973 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009079 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012454 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019232 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010415 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011650 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008698 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010885 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011693 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008191 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005394 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007203 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019224 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009790 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008191 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005394 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005669 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007203 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019224 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009790 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005669 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005351 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005351 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019451 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.009907 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013127 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009957 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006287 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006325 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021781 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010591 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007746 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006325 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009957 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019451 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013127 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009907 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021781 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010591 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007746 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.005219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0294 % Double Excitation Contribution (+/-): 0.8173 % / 99.1533 % ||T1||/||T2|| : 0.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.011498 | | 2 3 | 2 1 | 41 | | -0.003501 | | 3 2 | 1 1 | 25 | | -0.011498 | | 3 2 | 2 1 | 26 | | 0.003501 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.370389 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.827909 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.247839 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.247839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.003429 Printed all double excitations greater than 0.199971 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= 0.705736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694021 18.885279 2 0.705958 19.210107 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= 0.705958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694021 18.885268 2 0.705958 19.210096 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.751262541041129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4878 % Double Excitation Contribution (+/-): 0.2809 % / 1.2313 % ||T1||/||T2|| : 8.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697257 | | 3 2 | 1 1 | 25 | | 0.697257 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005031 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005031 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006215 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007347 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005603 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005485 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005034 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012000 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007486 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016888 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008382 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007347 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005485 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005603 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006215 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008696 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008827 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008696 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011650 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017189 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005335 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005089 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005034 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012000 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016888 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007486 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008382 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011650 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017189 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005089 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005335 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012362 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018885 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010552 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011672 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008728 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010886 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011612 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016108 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005045 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005929 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005964 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010981 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005347 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019853 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006857 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008868 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005007 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006623 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019185 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010284 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010189 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019185 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010189 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011612 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016108 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005045 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005929 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005964 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010981 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005347 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005007 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006623 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019853 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006857 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008868 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012362 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018885 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010552 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011672 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008728 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010886 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010284 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008247 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005192 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007275 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018674 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009303 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008247 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005192 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005579 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007275 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018674 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009303 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005579 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005290 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005290 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016445 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008370 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008790 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010057 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005421 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.006990 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019487 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008606 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006596 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006775 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006990 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010057 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006596 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016445 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008790 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008370 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019487 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008606 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006775 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.004919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3060 % Double Excitation Contribution (+/-): 0.3017 % / 1.3924 % ||T1||/||T2|| : 7.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697685 | | 3 2 | 1 1 | 25 | | -0.697685 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005990 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005251 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005251 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006422 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006422 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005606 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012769 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007789 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017861 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008996 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006422 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006422 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010771 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006024 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006024 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006218 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007024 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006218 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013226 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017613 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005435 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005606 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012769 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017861 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007789 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008996 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013226 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017613 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005435 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012405 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019161 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010366 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011605 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008688 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010874 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011545 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016181 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005933 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005912 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011055 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005365 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.021914 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006971 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009062 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005314 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020850 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011676 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010219 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020850 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010219 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011545 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016181 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005933 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005912 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011055 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005365 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005314 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006746 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.021914 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006971 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009062 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012405 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019161 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010366 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011605 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008688 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010874 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011676 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008170 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005388 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007186 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019127 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009756 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008170 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005388 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005661 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007186 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019127 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009756 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005661 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005349 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005349 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019394 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.009884 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013104 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009947 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006283 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006302 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021743 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010583 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007739 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006302 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009947 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019394 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013104 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009884 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021743 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010583 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007739 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005206 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.694021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694067 18.886521 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.763153693703245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.2805 % / 1.2290 % ||T1||/||T2|| : 8.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697266 | | 3 2 | 1 1 | 25 | | 0.697266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005029 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005029 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006213 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007345 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005602 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005485 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005033 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012001 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007486 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016864 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008372 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007345 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005485 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005602 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006213 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008695 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008827 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008695 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011627 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017158 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005323 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005082 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005033 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012001 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016864 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007486 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008372 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011627 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017158 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005082 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005323 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012354 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018872 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010545 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011667 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008725 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010883 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011606 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016102 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005044 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005928 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005961 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010978 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005346 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019845 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006856 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008866 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005007 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006622 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019175 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010281 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010185 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019175 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010185 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011606 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016102 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005044 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005928 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005961 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010978 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005346 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005007 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006622 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019845 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006856 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008866 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012354 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018872 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010545 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011667 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008725 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010883 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010281 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008230 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005188 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007276 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018644 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009290 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008230 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005188 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005579 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007276 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018644 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009290 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005579 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005289 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005289 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016358 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008360 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008762 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010068 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005416 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.006974 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019452 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008600 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006580 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006767 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006974 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010068 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006580 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016358 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008762 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008360 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019452 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008600 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006767 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.004915 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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= 0.632983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4535219576 12.3409602351 2 0.5877917420 15.9946269258 3 0.6232460277 16.9593871181 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.003698636544897 @@ 5 2 -108.869428852157256 @@ 5 3 -108.833974566377321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9465 % Double Excitation Contribution : 4.0535 % ||T1||/||T2|| : 4.8652 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 | 85 | | 0.668772 | | 7 3 | 1 1 | 101 | | -0.668772 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068865 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2908 % Double Excitation Contribution : 5.7092 % ||T1||/||T2|| : 4.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.383612 | | 5 1 | 1 3 | 57 | | 0.617450 | | 6 2 | 1 1 | 85 | | 0.443684 | | 7 3 | 1 1 | 101 | | 0.443684 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058420 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048044 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.048044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5301 % Double Excitation Contribution : 7.4699 % ||T1||/||T2|| : 3.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.331127 | | 5 1 | 1 3 | 57 | | 0.708715 | | 6 2 | 1 1 | 85 | | -0.371155 | | 7 3 | 1 1 | 101 | | -0.371155 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056998 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.087954 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.056449 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.087954 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.056449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.192385 Printed all double excitations greater than 0.054662 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= 0.623246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453562 12.342042 2 0.587831 15.995698 3 0.623283 16.960390 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.833937718364169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9465 % Double Excitation Contribution : 4.0535 % ||T1||/||T2|| : 4.8652 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 | 85 | | 0.668772 | | 7 3 | 1 1 | 101 | | -0.668772 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068865 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2935 % Double Excitation Contribution : 5.7065 % ||T1||/||T2|| : 4.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.383455 | | 5 1 | 1 3 | 57 | | 0.617945 | | 6 2 | 1 1 | 85 | | 0.443423 | | 7 3 | 1 1 | 101 | | 0.443423 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058427 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048006 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.048006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5375 % Double Excitation Contribution : 7.4625 % ||T1||/||T2|| : 3.5214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.331483 | | 5 1 | 1 3 | 57 | | 0.708316 | | 6 2 | 1 1 | 85 | | -0.371426 | | 7 3 | 1 1 | 101 | | -0.371426 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056910 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.087877 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.056421 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.087877 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.056421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.192393 Printed all double excitations greater than 0.054635 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= 0.587831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453716 12.346230 2 0.587967 15.999409 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= 0.587967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453715 12.346215 2 0.587967 15.999398 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.869253533972440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9564 % Double Excitation Contribution : 4.0436 % ||T1||/||T2|| : 4.8714 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 | 85 | | 0.668801 | | 7 3 | 1 1 | 101 | | -0.668801 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068637 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3030 % Double Excitation Contribution : 5.6970 % ||T1||/||T2|| : 4.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.383473 | | 5 1 | 1 3 | 57 | | 0.619709 | | 6 2 | 1 1 | 85 | | 0.442245 | | 7 3 | 1 1 | 101 | | 0.442245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058443 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047768 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047737 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454259 12.361025 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454257 12.360971 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.002963244461839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9849 % Double Excitation Contribution : 4.0151 % ||T1||/||T2|| : 4.8894 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 | 85 | | 0.668873 | | 7 3 | 1 1 | 101 | | -0.668873 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067983 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040075 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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= 0.586176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3628216156 9.8728783812 2 0.4046317023 11.0105887140 3 0.5814531497 15.8221450574 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.094398978536972 @@ 5 2 -109.052588891845460 @@ 5 3 -108.875767444383570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3348 % Double Excitation Contribution (+/-): 0.1644 % / 0.5007 % ||T1||/||T2|| : 12.2202 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 | 85 | | 0.661070 | | 6 2 | 2 1 | 86 | | -0.230832 | | 7 3 | 1 1 | 101 | | 0.661070 | | 7 3 | 2 1 | 102 | | -0.230832 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006563 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008580 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005751 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004153 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004888 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003538 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004499 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003854 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011350 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003674 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006978 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003405 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003538 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004153 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004888 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004499 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003854 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003674 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006978 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003405 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003573 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003285 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008580 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008789 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005751 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005502 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011350 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006563 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005506 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005438 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003305 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003367 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003367 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003988 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008962 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005648 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003454 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008962 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005648 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003454 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003755 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003755 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008507 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004007 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005319 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004823 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003896 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003768 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003385 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003539 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004145 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008507 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004007 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007284 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004419 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003297 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004254 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009536 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004797 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009526 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003867 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003633 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003754 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006148 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006379 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009526 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003867 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006148 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004180 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003988 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008962 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005648 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003454 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008962 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005648 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003454 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003755 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003755 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005319 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004823 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003896 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003768 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003385 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008507 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004007 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003539 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004145 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008507 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004007 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009526 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003867 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006148 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003297 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006379 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007284 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004419 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004254 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009536 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004797 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009526 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003867 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003633 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003754 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006148 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004180 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003538 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003538 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008789 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005502 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005506 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005438 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003573 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003305 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2970 % Double Excitation Contribution (+/-): 0.1253 % / 0.5777 % ||T1||/||T2|| : 11.8845 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 | 85 | | 0.668991 | | 6 2 | 2 1 | 86 | | -0.211880 | | 7 3 | 1 1 | 101 | | -0.668991 | | 7 3 | 2 1 | 102 | | 0.211880 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006480 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011264 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007022 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005068 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007705 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003911 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006884 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003413 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004368 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004621 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003752 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004194 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003379 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005559 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004113 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011523 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003988 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006284 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003452 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003379 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005068 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004368 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005559 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004113 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003988 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006284 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003452 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004621 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003752 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004194 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006364 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011264 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005689 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007022 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011523 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006480 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007705 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003911 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006884 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003413 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009103 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005905 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003470 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004506 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004002 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003724 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005078 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004977 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004116 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003893 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004369 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004121 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008416 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004016 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007869 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004618 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003404 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003621 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004571 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004628 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009868 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004843 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009376 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003776 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003677 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003908 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006089 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004183 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004506 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004002 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009103 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005905 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003470 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003724 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005078 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004977 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004116 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003893 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004369 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004121 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008416 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004016 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003404 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004571 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003621 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007869 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004618 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004628 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009868 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004843 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009376 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003776 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003677 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003908 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006089 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004207 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004988 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003979 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005438 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004523 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005481 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003860 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005868 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004033 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004207 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004988 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003979 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005438 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006364 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004523 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005689 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005481 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003860 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005868 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2119 % Double Excitation Contribution (+/-): 0.3600 % / 1.4280 % ||T1||/||T2|| : 7.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.311597 | | 5 1 | 1 3 | 57 | | 0.912411 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029096 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040638 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026744 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= 0.581453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362828 9.873066 2 0.404642 11.010875 3 0.581448 15.821992 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.875773076685050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3348 % Double Excitation Contribution (+/-): 0.1644 % / 0.5007 % ||T1||/||T2|| : 12.2202 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 | 85 | | 0.661069 | | 6 2 | 2 1 | 86 | | -0.230833 | | 7 3 | 1 1 | 101 | | 0.661069 | | 7 3 | 2 1 | 102 | | -0.230833 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006563 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008580 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005751 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004153 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004889 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003538 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004499 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003854 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011350 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003674 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006978 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003405 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003538 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004153 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004889 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004499 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003854 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003674 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006978 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003405 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003573 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003285 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008580 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008789 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005751 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005502 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011350 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006563 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005506 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005438 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003305 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003367 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003367 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003988 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008962 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005648 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003454 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008962 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005648 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003454 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003755 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003755 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008507 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004007 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005319 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004823 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003896 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003768 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003385 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003539 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004144 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008507 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004007 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007284 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004419 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003297 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004254 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009536 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004797 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009526 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003867 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003633 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003754 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006148 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006379 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009526 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003867 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006148 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004180 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003988 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008962 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005648 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003454 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008962 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005648 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003454 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003755 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003755 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005319 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004823 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003896 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003768 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003385 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008507 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004007 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003539 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004144 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008507 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004007 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009526 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003867 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006148 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003297 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006379 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007284 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004419 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004254 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009536 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004797 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009526 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003867 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003633 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003754 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006148 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004180 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003538 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003538 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008789 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005502 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005506 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005438 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003573 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003305 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2970 % Double Excitation Contribution (+/-): 0.1253 % / 0.5777 % ||T1||/||T2|| : 11.8845 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 | 85 | | 0.668991 | | 6 2 | 2 1 | 86 | | -0.211880 | | 7 3 | 1 1 | 101 | | -0.668991 | | 7 3 | 2 1 | 102 | | 0.211880 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006480 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011264 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007022 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005068 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007705 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003911 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006884 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003413 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004368 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004621 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003752 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004194 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003379 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005559 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004113 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011523 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003988 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006284 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003452 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003379 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005068 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004368 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005559 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004113 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003988 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006284 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003452 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004621 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003752 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004194 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006364 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011264 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005689 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007022 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011523 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006480 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007705 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003911 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006884 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003413 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009103 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005905 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003470 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004506 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004002 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003724 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005078 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004977 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004116 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003893 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004369 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004121 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008416 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004016 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007869 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004618 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003404 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003621 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004571 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004628 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009868 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004843 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009376 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003776 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003677 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003908 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006089 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004183 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004506 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004002 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009103 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005905 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003470 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003724 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005078 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004977 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004116 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003893 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004369 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004121 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008416 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004016 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003404 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004571 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003621 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007869 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004618 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004628 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009868 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004843 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009376 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003776 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003677 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003908 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006089 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004207 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004988 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003979 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005438 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004523 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005481 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003860 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005868 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004033 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004207 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004988 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003979 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005438 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006364 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004523 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005689 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005481 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003860 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005868 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2119 % Double Excitation Contribution (+/-): 0.3600 % / 1.4280 % ||T1||/||T2|| : 7.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.311597 | | 5 1 | 1 3 | 57 | | 0.912411 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029096 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040638 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026744 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= 0.404642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363170 9.882349 2 0.405107 11.023533 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= 0.405107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363169 9.882333 2 0.405106 11.023508 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.052114116827894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.1637 % / 0.4979 % ||T1||/||T2|| : 12.2527 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 | 85 | | 0.660994 | | 6 2 | 2 1 | 86 | | -0.231007 | | 7 3 | 1 1 | 101 | | 0.660994 | | 7 3 | 2 1 | 102 | | -0.231007 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006539 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008505 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005726 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004132 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004869 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003531 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004448 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003835 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011269 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003643 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006934 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003394 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003531 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004132 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004869 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004448 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003835 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003643 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006934 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003394 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003565 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003277 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008505 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008774 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005726 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005509 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011269 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006539 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005479 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005424 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003299 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003363 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003363 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003986 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008939 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005644 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003452 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008939 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005644 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003452 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003750 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003750 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008471 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004006 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005297 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004805 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003886 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003765 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003379 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003520 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004114 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008471 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004006 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007234 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004395 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003292 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004227 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009501 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004783 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009502 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003861 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003620 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003745 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006143 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006364 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003591 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009502 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003861 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006143 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004172 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003986 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008939 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005644 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003452 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008939 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005644 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003452 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003750 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003750 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005297 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004805 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003886 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003765 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003379 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008471 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004006 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003520 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004114 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008471 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004006 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009502 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003861 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006143 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003292 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006364 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003591 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007234 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004395 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004227 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009501 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004783 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009502 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003861 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003620 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003745 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006143 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004172 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003531 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003531 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008774 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005509 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005479 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005424 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003565 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003299 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3005 % Double Excitation Contribution (+/-): 0.1245 % / 0.5750 % ||T1||/||T2|| : 11.9143 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 | 85 | | 0.668957 | | 6 2 | 2 1 | 86 | | -0.211995 | | 7 3 | 1 1 | 101 | | -0.668957 | | 7 3 | 2 1 | 102 | | 0.211995 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006455 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011259 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007038 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005047 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007671 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003913 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006874 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003414 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004343 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004610 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004033 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003743 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004186 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003371 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003346 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005504 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004096 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011436 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003955 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006242 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003444 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003371 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003346 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005047 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004343 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005504 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004096 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003955 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006242 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003444 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004610 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003743 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004186 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006291 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011259 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005660 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007038 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011436 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006455 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007671 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003913 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006874 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003414 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004033 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009079 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005901 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003467 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004496 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004000 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003717 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004960 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004106 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003891 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004093 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008378 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004014 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007822 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004597 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003400 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003617 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004561 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004600 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009834 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004829 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009348 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003767 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003664 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003899 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006083 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004173 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004496 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004000 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009079 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005901 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003467 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003717 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004960 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004106 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003891 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004093 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008378 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004014 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003400 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004561 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003617 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007822 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004597 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004600 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009834 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004829 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009348 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003767 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003664 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003899 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006083 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004173 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004195 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004975 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003976 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005413 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004497 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005478 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003847 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005851 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004030 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004195 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004975 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003976 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005413 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006291 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004497 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005660 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005478 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003847 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005851 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003346 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363247 9.884448 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.093973810718197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3391 % Double Excitation Contribution (+/-): 0.1635 % / 0.4974 % ||T1||/||T2|| : 12.2597 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 | 85 | | 0.660994 | | 6 2 | 2 1 | 86 | | -0.231005 | | 7 3 | 1 1 | 101 | | 0.660994 | | 7 3 | 2 1 | 102 | | -0.231005 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006533 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008489 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005720 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004130 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004863 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003529 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004439 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003832 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011253 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003638 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006925 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003393 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003529 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004130 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004863 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004439 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003832 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003638 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006925 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003393 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003561 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003274 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008489 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008770 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005720 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005511 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011253 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006533 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005468 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005421 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003296 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003359 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003359 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003986 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008934 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005643 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003451 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008934 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005643 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003451 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003748 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003748 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008465 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004006 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005293 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004802 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003884 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003765 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003377 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003517 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004110 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008465 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004006 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007228 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004393 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003290 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004221 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009496 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004781 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009497 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003859 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003617 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003743 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006142 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006358 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003589 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009497 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003859 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006142 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004170 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003986 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008934 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005643 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003451 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008934 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005643 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003451 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003748 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003748 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005293 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004802 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003884 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003765 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003377 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008465 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004006 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003517 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004110 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008465 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004006 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009497 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003859 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006142 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003290 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006358 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003589 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007228 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004393 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004221 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009496 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004781 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009497 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003859 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003617 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003743 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006142 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004170 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003529 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003529 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008770 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005511 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005468 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005421 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003561 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003296 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003252 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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= 0.730728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3975082626 10.8167500600 2 0.6907504668 18.7962763466 3 0.7274386449 19.7946124547 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.059712331521879 @@ 6 2 -108.766470127267041 @@ 6 3 -108.729781949247368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7281 % Double Excitation Contribution : 7.2719 % ||T1||/||T2|| : 3.5709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.929481 | | 6 1 | 2 3 | 34 | | -0.234570 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094765 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062099 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5106 % Double Excitation Contribution : 5.4894 % ||T1||/||T2|| : 4.1493 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 | 49 | | 0.962809 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048737 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054815 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063971 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057331 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066908 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049403 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0435 % Double Excitation Contribution : 9.9565 % ||T1||/||T2|| : 3.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.926109 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.124723 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.117868 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.064524 | | 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.064584 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.070984 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.079082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063108 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= 0.727439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397514 10.816901 2 0.690761 18.796567 3 0.727441 19.794667 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.729779955457545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7297 % Double Excitation Contribution : 7.2703 % ||T1||/||T2|| : 3.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.929490 | | 6 1 | 2 3 | 34 | | -0.234569 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094746 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062095 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5106 % Double Excitation Contribution : 5.4894 % ||T1||/||T2|| : 4.1493 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 | 49 | | 0.962808 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048737 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054815 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063971 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057331 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066908 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049403 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0438 % Double Excitation Contribution : 9.9562 % ||T1||/||T2|| : 3.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.926110 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.124722 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.117865 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.064523 | | 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.064586 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.070983 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.079082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063107 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= 0.690761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397564 10.818259 2 0.690917 18.800811 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= 0.690917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397564 10.818255 2 0.690917 18.800798 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.766303973012924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7510 % Double Excitation Contribution : 7.2490 % ||T1||/||T2|| : 3.5770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.929604 | | 6 1 | 2 3 | 34 | | -0.234572 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094537 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062022 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5298 % Double Excitation Contribution : 5.4702 % ||T1||/||T2|| : 4.1570 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 | 49 | | 0.962903 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051455 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048654 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054626 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063801 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057153 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066770 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049258 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046777 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397964 10.829154 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397964 10.829145 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.059256841374093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9024 % Double Excitation Contribution : 7.0976 % ||T1||/||T2|| : 3.6179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.930408 | | 6 1 | 2 3 | 34 | | -0.234602 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.093131 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.061462 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.145133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192772 Printed all double excitations greater than 0.053283 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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= 0.723009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3471439409 9.4462671519 2 0.6819356700 18.5564135235 3 0.7190927727 19.5675097196 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.110076653217490 @@ 6 2 -108.775284924088993 @@ 6 3 -108.738127821448046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.2955 % / 1.2391 % ||T1||/||T2|| : 8.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.949002 | | 6 1 | 2 3 | 34 | | -0.276361 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052796 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026820 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029521 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3485 % Double Excitation Contribution (+/-): 0.3712 % / 1.2803 % ||T1||/||T2|| : 7.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.206847 | | 5 2 | 1 1 | 49 | | 0.947787 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029112 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030360 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028122 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025936 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.3049 % / 2.6931 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.906039 | | 5 2 | 1 1 | 49 | | -0.240697 | | 6 1 | 2 3 | 34 | | 0.272874 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.058437 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.054986 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.053437 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.037861 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.042254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 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= 0.719093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347143 9.446240 2 0.681941 18.556550 3 0.719084 19.567269 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.738136672244352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.2955 % / 1.2391 % ||T1||/||T2|| : 8.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.949003 | | 6 1 | 2 3 | 34 | | -0.276358 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052796 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026820 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029521 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3485 % Double Excitation Contribution (+/-): 0.3712 % / 1.2803 % ||T1||/||T2|| : 7.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.206922 | | 5 2 | 1 1 | 49 | | 0.947766 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029111 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030359 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028122 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025936 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.3049 % / 2.6931 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.906023 | | 5 2 | 1 1 | 49 | | -0.240769 | | 6 1 | 2 3 | 34 | | 0.272868 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.058437 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.054985 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.053437 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.037861 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.042253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 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= 0.681941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347206 9.447968 2 0.682087 18.560536 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= 0.682087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347206 9.447969 2 0.682087 18.560531 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.775133599507228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.2947 % / 1.2358 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.949031 | | 6 1 | 2 3 | 34 | | -0.276341 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052692 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026787 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029470 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3550 % Double Excitation Contribution (+/-): 0.3697 % / 1.2753 % ||T1||/||T2|| : 7.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.207032 | | 5 2 | 1 1 | 49 | | 0.947765 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029001 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030265 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028032 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025865 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025652 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347706 9.461571 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347706 9.461572 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.109514214967632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5004 % Double Excitation Contribution (+/-): 0.2894 % / 1.2102 % ||T1||/||T2|| : 8.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.949241 | | 6 1 | 2 3 | 34 | | -0.276200 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051888 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026510 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029115 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024492 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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= 0.730728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3975082626 10.8167500600 2 0.6907504668 18.7962763466 3 0.7274386449 19.7946124547 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.059712331521879 @@ 7 2 -108.766470127267013 @@ 7 3 -108.729781949247155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7281 % Double Excitation Contribution : 7.2719 % ||T1||/||T2|| : 3.5709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.929481 | | 7 1 | 2 3 | 34 | | -0.234570 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147397 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062099 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5106 % Double Excitation Contribution : 5.4894 % ||T1||/||T2|| : 4.1493 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 | 57 | | 0.962809 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048737 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054815 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066908 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049403 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051567 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057331 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0435 % Double Excitation Contribution : 9.9565 % ||T1||/||T2|| : 3.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.926109 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.064524 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.117868 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.124723 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.079082 | | 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.064584 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.070984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063108 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= 0.727439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397514 10.816901 2 0.690761 18.796567 3 0.727441 19.794667 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.729779955457317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7297 % Double Excitation Contribution : 7.2703 % ||T1||/||T2|| : 3.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.929490 | | 7 1 | 2 3 | 34 | | -0.234569 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147380 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062095 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5106 % Double Excitation Contribution : 5.4894 % ||T1||/||T2|| : 4.1493 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 | 57 | | 0.962808 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048737 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054815 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066908 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049403 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051567 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057331 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0438 % Double Excitation Contribution : 9.9562 % ||T1||/||T2|| : 3.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.926110 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.064523 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.117865 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.124722 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.079082 | | 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.064586 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.070983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063107 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= 0.690761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397564 10.818259 2 0.690917 18.800811 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= 0.690917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397564 10.818255 2 0.690917 18.800798 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.766303973012924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7510 % Double Excitation Contribution : 7.2490 % ||T1||/||T2|| : 3.5770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.929604 | | 7 1 | 2 3 | 34 | | -0.234572 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147103 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062022 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5298 % Double Excitation Contribution : 5.4702 % ||T1||/||T2|| : 4.1570 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 | 57 | | 0.962903 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051455 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048654 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054626 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066770 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049258 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051430 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057153 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046777 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397964 10.829154 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397964 10.829145 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.059256841374093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9024 % Double Excitation Contribution : 7.0976 % ||T1||/||T2|| : 3.6179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.930408 | | 7 1 | 2 3 | 34 | | -0.234602 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.145133 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.061462 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.093131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192772 Printed all double excitations greater than 0.053283 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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= 0.723009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3471439409 9.4462671519 2 0.6819356700 18.5564135235 3 0.7190927727 19.5675097196 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.110076653217490 @@ 7 2 -108.775284924088979 @@ 7 3 -108.738127821447861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.2955 % / 1.2391 % ||T1||/||T2|| : 8.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.949002 | | 7 1 | 2 3 | 34 | | -0.276361 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029521 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026820 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029155 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3485 % Double Excitation Contribution (+/-): 0.3712 % / 1.2803 % ||T1||/||T2|| : 7.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.206847 | | 5 3 | 1 1 | 57 | | 0.947787 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029112 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025936 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026179 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028122 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.3049 % / 2.6931 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.906039 | | 5 3 | 1 1 | 57 | | -0.240697 | | 7 1 | 2 3 | 34 | | 0.272874 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.054986 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.058437 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.042254 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.053437 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.037861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 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= 0.719093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347143 9.446240 2 0.681941 18.556550 3 0.719084 19.567269 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.738136672244167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.2955 % / 1.2391 % ||T1||/||T2|| : 8.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.949003 | | 7 1 | 2 3 | 34 | | -0.276358 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029521 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026820 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029155 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3485 % Double Excitation Contribution (+/-): 0.3712 % / 1.2803 % ||T1||/||T2|| : 7.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.206922 | | 5 3 | 1 1 | 57 | | 0.947766 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029111 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025936 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026178 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028122 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.3049 % / 2.6931 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.906023 | | 5 3 | 1 1 | 57 | | -0.240769 | | 7 1 | 2 3 | 34 | | 0.272868 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.054985 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.058437 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.042253 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.053437 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.037861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 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= 0.681941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347206 9.447968 2 0.682087 18.560536 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= 0.682087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347206 9.447969 2 0.682087 18.560531 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.775133599507214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.2947 % / 1.2358 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.949031 | | 7 1 | 2 3 | 34 | | -0.276341 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029470 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026787 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029090 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3550 % Double Excitation Contribution (+/-): 0.3697 % / 1.2753 % ||T1||/||T2|| : 7.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.207032 | | 5 3 | 1 1 | 57 | | 0.947765 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029001 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025865 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026086 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028032 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025652 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347706 9.461571 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347706 9.461572 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.109514214967646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5004 % Double Excitation Contribution (+/-): 0.2894 % / 1.2102 % ||T1||/||T2|| : 8.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.949241 | | 7 1 | 2 3 | 34 | | -0.276200 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029115 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026510 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028621 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024492 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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= 0.879497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4395872322 11.9617770683 2 0.4523398325 12.3087929769 3 0.8688007905 23.6412721112 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.017633361948896 @@ 8 2 -109.004880761567179 @@ 8 3 -108.588419803651973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2923 % Double Excitation Contribution : 2.7077 % ||T1||/||T2|| : 5.9944 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 | 41 | | -0.669259 | | 7 2 | 1 1 | 25 | | 0.669259 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010523 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008166 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006955 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008327 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008126 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009763 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007950 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011079 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012501 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010842 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009063 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010733 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006665 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017971 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009936 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010733 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009724 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011678 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008115 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009763 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007950 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011079 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017971 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009936 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010733 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009724 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012501 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010842 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009063 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010733 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006665 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011678 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008115 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006955 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008327 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008126 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010523 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008166 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008080 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017997 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011643 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006716 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017997 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011643 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006716 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006901 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006901 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007162 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009848 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010257 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008488 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007955 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017258 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007984 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017258 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007984 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009050 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009050 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007159 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007159 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019447 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007736 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019447 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007736 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012354 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012354 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009068 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008080 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017997 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011643 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006716 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017997 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011643 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006716 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006901 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006901 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017258 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007984 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007162 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009848 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010257 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008488 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007955 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017258 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007984 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019447 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007736 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009050 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007159 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009050 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007159 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012354 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019447 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007736 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012354 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009068 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009763 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007950 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007872 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009316 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010733 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007071 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008805 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008236 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012373 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012567 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011079 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008542 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006848 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008275 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007804 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010859 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011678 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008115 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012766 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006982 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.015348 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016445 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010733 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010130 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007093 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008816 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009763 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007950 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.015348 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016445 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010733 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010130 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012567 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011079 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008542 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006848 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007804 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010859 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011678 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007872 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009316 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010733 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007071 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008115 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012766 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007093 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012373 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008275 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008816 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008805 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008236 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.006582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8833 % Double Excitation Contribution : 4.1167 % ||T1||/||T2|| : 4.8261 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 | 41 | | 0.668616 | | 7 2 | 1 1 | 25 | | 0.668616 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070346 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0079 % Double Excitation Contribution : 7.9921 % ||T1||/||T2|| : 3.3930 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 | 42 | | 0.652076 | | 7 2 | 2 1 | 26 | | 0.651945 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.069180 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063585 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.056884 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.056894 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.063598 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.069190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191842 Printed all double excitations greater than 0.056541 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= 0.868801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439633 11.963021 2 0.452397 12.310345 3 0.868857 23.642808 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.588363376692854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2930 % Double Excitation Contribution : 2.7070 % ||T1||/||T2|| : 5.9951 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 | 41 | | -0.669262 | | 7 2 | 1 1 | 25 | | 0.669262 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010521 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008164 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006954 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008329 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008126 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009763 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007950 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011075 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012500 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010842 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009062 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010733 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006666 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017971 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009935 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010733 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009725 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011677 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008115 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009763 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007950 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011075 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017971 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009935 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010733 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009725 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012500 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010842 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009062 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010733 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006666 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011677 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008115 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006954 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008329 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008126 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010521 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008164 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008080 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017995 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011643 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006716 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017995 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011643 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006716 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006902 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006902 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007161 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009846 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010256 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008488 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007955 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017254 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007985 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017254 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007985 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009049 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009049 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007159 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007159 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019445 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007736 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019445 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007736 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012353 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012353 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009066 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008080 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017995 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011643 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006716 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017995 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011643 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006716 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006902 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006902 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017254 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007985 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007161 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009846 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010256 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008488 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007955 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017254 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007985 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019445 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007736 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009049 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007159 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009049 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007159 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012353 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019445 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007736 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012353 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009066 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009763 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007950 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007860 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009317 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010733 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007074 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008802 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008235 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012369 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012557 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011075 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008539 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006847 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008274 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007799 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010857 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011677 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008115 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012757 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006981 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.015334 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016445 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010733 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010132 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007091 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008813 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009763 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007950 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.015334 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016445 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010733 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010132 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012557 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011075 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008539 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006847 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007799 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010857 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011677 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007860 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009317 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010733 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007074 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008115 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012757 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007091 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012369 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008274 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008813 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008802 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008235 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.006581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8859 % Double Excitation Contribution : 4.1141 % ||T1||/||T2|| : 4.8277 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 | 41 | | 0.668622 | | 7 2 | 1 1 | 25 | | 0.668622 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070292 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0159 % Double Excitation Contribution : 7.9841 % ||T1||/||T2|| : 3.3948 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 | 42 | | 0.652103 | | 7 2 | 2 1 | 26 | | 0.651973 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.069133 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063538 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.056847 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.056858 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.063552 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.069144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056512 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= 0.452397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441184 12.005223 2 0.454265 12.361173 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= 0.454265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441178 12.005072 2 0.454258 12.360988 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.002962620977627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3176 % Double Excitation Contribution : 2.6824 % ||T1||/||T2|| : 6.0232 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 | 41 | | -0.669244 | | 7 2 | 1 1 | 25 | | 0.669244 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010483 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008169 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006935 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008331 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008123 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009714 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007939 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010960 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012474 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010876 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009110 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010718 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006718 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017929 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009957 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010718 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009758 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011609 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008096 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009714 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007939 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010960 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017929 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009957 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010718 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009758 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012474 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010876 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009110 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010718 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006718 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011609 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008096 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006935 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008331 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008123 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010483 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008169 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008077 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017898 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011629 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006706 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017898 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011629 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006706 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006888 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006888 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006986 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009757 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010171 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008420 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007946 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017076 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007981 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017076 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007981 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009013 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009013 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007140 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007140 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019328 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007707 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019328 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007707 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012334 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012334 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009014 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008077 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017898 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011629 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006706 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017898 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011629 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006706 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006888 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006888 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017076 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007981 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006986 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009757 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010171 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008420 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007946 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017076 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007981 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019328 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007707 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009013 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007140 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009013 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007140 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012334 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019328 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007707 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012334 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009014 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009714 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007939 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007459 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009372 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010718 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007155 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008675 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008206 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012223 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012208 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010960 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008442 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006791 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008252 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007600 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010717 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011609 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008096 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012527 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006945 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014890 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016425 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010718 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010195 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007051 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008700 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009714 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007939 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014890 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016425 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010718 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010195 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012208 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010960 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008442 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006791 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007600 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010717 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011609 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007459 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009372 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010718 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007155 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008096 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012527 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007051 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012223 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008252 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008700 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008675 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008206 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.006551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9853 % Double Excitation Contribution : 4.0147 % ||T1||/||T2|| : 4.8896 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 | 41 | | 0.668875 | | 7 2 | 1 1 | 25 | | 0.668875 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067974 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040073 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441220 12.006194 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.016001070540000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3180 % Double Excitation Contribution : 2.6820 % ||T1||/||T2|| : 6.0237 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 | 41 | | -0.669243 | | 7 2 | 1 1 | 25 | | 0.669243 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010482 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008168 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006935 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008332 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008123 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009713 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007938 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010960 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012477 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010873 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009111 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010718 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006719 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017926 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009957 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010718 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009759 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011609 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008096 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009713 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007938 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010960 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017926 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009957 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010718 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009759 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012477 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010873 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009111 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010718 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006719 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011609 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008096 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006935 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008332 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008123 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010482 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008168 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008077 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017895 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011628 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006706 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017895 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011628 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006706 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006889 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006889 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006982 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009756 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010169 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008419 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007946 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017075 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007981 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017075 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007981 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009012 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009012 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007140 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007140 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019327 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007708 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019327 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007708 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012334 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012334 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009014 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008077 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017895 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011628 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006706 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017895 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011628 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006706 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006889 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006889 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017075 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007981 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006982 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009756 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010169 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008419 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007946 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017075 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007981 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019327 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007708 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009012 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007140 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009012 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007140 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012334 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019327 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007708 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012334 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009014 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009713 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007938 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007452 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009370 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010718 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007157 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008669 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008205 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012216 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012202 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010960 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008442 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006788 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008250 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007595 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010715 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011609 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008096 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012522 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006944 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014883 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016423 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010718 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010196 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007049 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008696 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009713 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007938 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014883 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016423 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010718 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010196 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012202 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010960 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008442 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006788 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007595 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010715 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011609 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007452 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009370 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010718 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007157 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008096 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012522 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007049 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012216 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008250 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008696 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008669 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008205 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.006551 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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= 0.869353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4037690557 10.9871149072 2 0.4328337705 11.7780060290 3 0.8274605015 22.5163456256 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.053451538396530 @@ 8 2 -109.024386823581253 @@ 8 3 -108.629760092588981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2907 % Double Excitation Contribution (+/-): 0.1268 % / 0.5825 % ||T1||/||T2|| : 11.8318 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 | 41 | | 0.669066 | | 6 3 | 2 1 | 42 | | -0.211630 | | 7 2 | 1 1 | 25 | | 0.669066 | | 7 2 | 2 1 | 26 | | -0.211630 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005148 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003540 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004391 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003392 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005283 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003861 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006674 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006770 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005580 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003959 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003392 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006496 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006674 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006770 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005740 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005580 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003959 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005283 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003861 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005148 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003540 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004391 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004071 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009147 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005911 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003475 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004523 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004005 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003733 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005109 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005006 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004134 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003897 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008486 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004018 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004419 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004168 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007954 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004654 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003412 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004586 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003630 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004677 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009926 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004865 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003884 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003700 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003923 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009427 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003790 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006099 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004200 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004071 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004523 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004005 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009147 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005911 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003475 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003733 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008486 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004018 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005109 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005006 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004134 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003897 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004419 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004168 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009427 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003790 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003412 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004586 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003630 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006099 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007954 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004654 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004677 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009926 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004865 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003884 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003700 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003923 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004200 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004226 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005010 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003984 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003642 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004363 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005487 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003377 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005867 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003377 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005665 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005483 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004142 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003935 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005107 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005897 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004040 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006364 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003477 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009569 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006124 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003761 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003466 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004412 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004226 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005011 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003984 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009569 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006124 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003761 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003377 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005665 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005483 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004142 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005107 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005897 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006496 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003642 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004363 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005740 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005487 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003377 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004040 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006364 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003466 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005867 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003935 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004412 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.1573 % / 1.0701 % ||T1||/||T2|| : 8.9707 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 | 41 | | 0.673643 | | 7 2 | 1 1 | 25 | | -0.673643 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.036087 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.036087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0503 % Double Excitation Contribution (+/-): 0.9004 % / 93.0492 % ||T1||/||T2|| : 0.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.172982 | | 6 3 | 2 1 | 42 | | -0.062528 | | 7 2 | 2 1 | 26 | | -0.062581 | | 8 1 | 1 3 | 17 | | -0.136466 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.629860 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.629863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.049195 Printed all double excitations greater than 0.193855 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= 0.827461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403908 10.990887 2 0.433043 11.783688 3 0.828621 22.547915 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= 0.828621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403905 10.990804 2 0.433038 11.783575 3 0.828591 22.547121 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.628629100560261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2917 % Double Excitation Contribution (+/-): 0.1266 % / 0.5818 % ||T1||/||T2|| : 11.8395 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 | 41 | | 0.669053 | | 6 3 | 2 1 | 42 | | -0.211672 | | 7 2 | 1 1 | 25 | | 0.669054 | | 7 2 | 2 1 | 26 | | -0.211671 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005144 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003541 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004390 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003389 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003469 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005283 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003862 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006670 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006768 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005579 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003960 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003389 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006477 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006670 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006768 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005732 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005579 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003960 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003469 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005283 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003862 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005144 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003541 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004390 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004070 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009140 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005911 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003474 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004520 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004005 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003733 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005104 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005001 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004132 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003896 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008477 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004018 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004418 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004163 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007944 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004650 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003410 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004584 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003628 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004669 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009919 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004862 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003880 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003697 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003921 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009420 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003788 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006098 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004197 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004070 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004520 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004005 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009140 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005911 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003474 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003733 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008477 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004018 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005104 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005001 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004132 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003896 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004418 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004163 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009420 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003788 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003410 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004584 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003628 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006098 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007944 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004650 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004669 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009919 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004862 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003880 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003697 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003921 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004197 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004223 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005007 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003983 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003625 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004363 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005486 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003380 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005855 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005651 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005477 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004139 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003932 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005101 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005893 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004039 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004047 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006353 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003474 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009548 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006123 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003764 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003463 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004404 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004223 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005007 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003983 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009548 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006123 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003764 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005651 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005477 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004139 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005101 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005893 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006477 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003625 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004363 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005732 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005486 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003380 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004039 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004047 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006353 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003463 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005855 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003932 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004404 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7763 % Double Excitation Contribution (+/-): 0.1571 % / 1.0666 % ||T1||/||T2|| : 8.9846 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 | 41 | | 0.673643 | | 7 2 | 1 1 | 25 | | -0.673644 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035939 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1571 % Double Excitation Contribution (+/-): 0.8975 % / 92.9455 % ||T1||/||T2|| : 0.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.174185 | | 6 3 | 2 1 | 42 | | -0.064488 | | 7 2 | 2 1 | 26 | | -0.064476 | | 8 1 | 1 3 | 17 | | -0.136790 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.629433 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.629433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.049627 Printed all double excitations greater than 0.193745 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= 0.433038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405039 11.021672 2 0.434745 11.830021 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= 0.434745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405036 11.021578 2 0.434741 11.829897 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.022479873958105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.1247 % / 0.5754 % ||T1||/||T2|| : 11.9101 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 | 41 | | 0.668960 | | 6 3 | 2 1 | 42 | | -0.211984 | | 7 2 | 1 1 | 25 | | 0.668960 | | 7 2 | 2 1 | 26 | | -0.211984 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005108 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003539 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004379 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003372 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005294 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003867 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006613 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006748 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005571 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003968 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003372 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006302 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006613 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006748 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005664 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005571 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003968 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005294 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003867 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005108 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003539 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004379 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004067 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009082 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005901 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003467 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004497 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004000 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003719 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005062 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004963 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004108 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003891 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008382 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004014 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004350 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004096 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007827 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004599 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003401 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004563 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003618 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004604 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009838 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004831 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003849 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003666 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003900 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009351 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003768 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006084 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004175 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004067 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004497 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004000 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009082 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005901 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003467 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003719 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008382 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004014 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005062 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004963 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004108 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003891 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004350 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004096 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009351 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003768 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003401 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004563 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003618 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006084 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007827 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004599 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004604 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009838 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004831 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003849 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003666 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003900 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004175 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004197 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004977 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003976 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003479 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004365 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005478 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003405 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005781 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005512 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005416 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004098 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003913 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005050 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005853 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004030 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003961 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006248 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003455 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009335 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006112 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003788 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003444 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004348 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004197 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004977 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003976 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009335 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006112 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003788 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005512 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005416 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004098 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005050 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005853 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006302 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003479 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004365 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005664 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005478 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003405 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004030 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003961 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006248 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003444 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005781 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003913 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004348 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8070 % Double Excitation Contribution (+/-): 0.1547 % / 1.0383 % ||T1||/||T2|| : 9.1007 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 | 41 | | 0.673649 | | 7 2 | 1 1 | 25 | | -0.673649 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034767 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021845 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405095 11.023201 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.052125388015824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.1247 % / 0.5754 % ||T1||/||T2|| : 11.9101 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 | 41 | | 0.668960 | | 6 3 | 2 1 | 42 | | -0.211984 | | 7 2 | 1 1 | 25 | | 0.668960 | | 7 2 | 2 1 | 26 | | -0.211984 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005108 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003539 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004379 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003372 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005294 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003867 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006613 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006748 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005571 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003968 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003372 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006302 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006613 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006748 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005664 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005571 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003968 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005294 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003867 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005108 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003539 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004379 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004067 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009082 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005901 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003467 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004497 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004000 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003719 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005062 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004963 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004108 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003891 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008382 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004014 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004350 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004096 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007827 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004599 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003401 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004563 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003618 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004604 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009838 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004831 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003849 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003666 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003900 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009351 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003768 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006084 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004175 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004067 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004497 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004000 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009082 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005901 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003467 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003719 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008382 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004014 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005062 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004963 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004108 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003891 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004350 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004096 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009351 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003768 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003401 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004563 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003618 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006084 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007827 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004599 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004604 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009838 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004831 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003849 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003666 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003900 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004175 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004197 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004977 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003976 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003479 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004365 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005478 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003405 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005781 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005512 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005416 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004098 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003913 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005050 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005853 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004030 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003961 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006248 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003455 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009335 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006112 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003788 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003444 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004348 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004197 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004977 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003976 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009335 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006112 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003788 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005512 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005416 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004098 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005050 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005853 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006302 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003479 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004365 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005664 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005478 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003405 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004030 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003961 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006248 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003444 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005781 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003913 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004348 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003347 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9801645072 Total MP2 energy: -109.4356286813 Total CC2 energy: -109.4406968140 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5979646 | 16.27145 | 131238.063 | 94.85 | | ^1Ag | 2 | 0.6857630 | 18.66056 | 150507.582 | 96.16 | | ^1Ag | 3 | 0.7143944 | 19.43966 | 156791.450 | 92.81 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5559905 | 15.12927 | 122025.798 | 98.56 | | ^3Ag | 2 | 0.6610851 | 17.98904 | 145091.398 | 98.71 | | ^3Ag | 3 | 0.6969855 | 18.96594 | 152970.629 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5388657 | 14.66328 | 118267.360 | 94.01 | | ^1B3u | 2 | 0.6347936 | 17.27361 | 139321.099 | 95.18 | | ^1B3u | 3 | 0.6678375 | 18.17278 | 146573.385 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4444441 | 12.09394 | 97544.193 | 98.71 | | ^3B3u | 2 | 0.6209800 | 16.89772 | 136289.345 | 98.53 | | ^3B3u | 3 | 0.6599639 | 17.95853 | 144845.326 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5388657 | 14.66328 | 118267.360 | 94.01 | | ^1B2u | 2 | 0.6347936 | 17.27361 | 139321.099 | 95.18 | | ^1B2u | 3 | 0.6678375 | 18.17278 | 146573.385 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4444441 | 12.09394 | 97544.193 | 98.71 | | ^3B2u | 2 | 0.6209800 | 16.89772 | 136289.345 | 98.53 | | ^3B2u | 3 | 0.6599639 | 17.95853 | 144845.326 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7194709 | 19.57780 | 157905.601 | 96.94 | | ^1B1g | 2 | 0.7242650 | 19.70825 | 158957.800 | 97.08 | | ^1B1g | 3 | 0.9772083 | 26.59119 | 214472.439 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7118968 | 19.37170 | 156243.289 | 99.11 | | ^3B1g | 2 | 0.7249539 | 19.72700 | 159108.998 | 99.02 | | ^3B1g | 3 | 0.9688095 | 26.36265 | 212629.095 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4707791 | 12.81055 | 103324.075 | 97.78 | | ^1B1u | 2 | 0.5954777 | 16.20377 | 130692.243 | 95.80 | | ^1B1u | 3 | 0.6263676 | 17.04433 | 137471.806 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3767918 | 10.25303 | 82696.242 | 99.51 | | ^3B1u | 2 | 0.4168475 | 11.34300 | 91487.451 | 99.48 | | ^3B1u | 3 | 0.5831658 | 15.86875 | 127990.100 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4013036 | 10.92003 | 88075.958 | 95.58 | | ^1B2g | 2 | 0.7065728 | 19.22682 | 155074.806 | 96.51 | | ^1B2g | 3 | 0.7286224 | 19.82683 | 159914.141 | 94.40 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3519982 | 9.57836 | 77254.678 | 98.91 | | ^3B2g | 2 | 0.6952718 | 18.91931 | 152594.519 | 98.83 | | ^3B2g | 3 | 0.7257602 | 19.74894 | 159285.952 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4013036 | 10.92003 | 88075.958 | 95.58 | | ^1B3g | 2 | 0.7065728 | 19.22682 | 155074.806 | 96.51 | | ^1B3g | 3 | 0.7286224 | 19.82683 | 159914.141 | 94.40 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3519982 | 9.57836 | 77254.678 | 98.91 | | ^3B3g | 2 | 0.6952718 | 18.91931 | 152594.519 | 98.83 | | ^3B3g | 3 | 0.7257602 | 19.74894 | 159285.952 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4530914 | 12.32924 | 99442.060 | 98.10 | | ^1Au | 2 | 0.4707790 | 12.81055 | 103324.052 | 97.78 | | ^1Au | 3 | 0.8889127 | 24.18855 | 195093.789 | 96.31 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4168470 | 11.34298 | 91487.336 | 99.48 | | ^3Au | 2 | 0.4525766 | 12.31523 | 99329.071 | 99.31 | | ^3Au | 3 | 0.8789742 | 23.91811 | 192912.546 | 98.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8427321943 2 ^1Ag -108.7549338044 3 ^1Ag -108.7263023945 1 ^3Ag -108.8847063636 2 ^3Ag -108.7796117543 3 ^3Ag -108.7437113400 1 ^1B3u -108.9018310694 2 ^1B3u -108.8059031753 3 ^1B3u -108.7728593281 1 ^3B3u -108.9962527631 2 ^3B3u -108.8197168614 3 ^3B3u -108.7807329450 1 ^1B2u -108.9018310694 2 ^1B2u -108.8059031753 3 ^1B2u -108.7728593281 1 ^3B2u -108.9962527631 2 ^3B2u -108.8197168614 3 ^3B2u -108.7807329450 1 ^1B1g -108.7212259499 2 ^1B1g -108.7164317783 3 ^1B1g -108.4634884726 1 ^3B1g -108.7288000026 2 ^3B1g -108.7157428702 3 ^3B1g -108.4718873625 1 ^1B1u -108.9699176840 2 ^1B1u -108.8452191345 3 ^1B1u -108.8143291740 1 ^3B1u -109.0639050099 2 ^3B1u -109.0238493132 3 ^3B1u -108.8575310018 1 ^1B2g -109.0393932165 2 ^1B2g -108.7341240035 3 ^1B2g -108.7120743691 1 ^3B2g -109.0886985974 2 ^3B2g -108.7454250231 3 ^3B2g -108.7149366110 1 ^1B3g -109.0393932165 2 ^1B3g -108.7341240035 3 ^1B3g -108.7120743691 1 ^3B3g -109.0886985974 2 ^3B3g -108.7454250231 3 ^3B3g -108.7149366110 1 ^1Au -108.9876054479 2 ^1Au -108.9699177895 3 ^1Au -108.5517840990 1 ^3Au -109.0238498359 2 ^3Au -108.9881202616 3 ^3Au -108.5617225704 Total SCF energy: -108.9801645072 Total RSTAR energy: -109.4406968140 Total CCSD energy: -109.4385054930 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6038603 | 16.43187 | 132532.011 | 94.26 | | ^1Ag | 2 | 0.6827286 | 18.57799 | 149841.616 | 94.59 | | ^1Ag | 3 | 0.7303284 | 19.87325 | 160288.545 | 92.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5588077 | 15.20593 | 122644.108 | 98.58 | | ^3Ag | 2 | 0.6611016 | 17.98949 | 145095.019 | 98.49 | | ^3Ag | 3 | 0.6909892 | 18.80277 | 151654.607 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5300450 | 14.42326 | 116331.435 | 90.01 | | ^1B3u | 2 | 0.6389870 | 17.38772 | 140241.435 | 94.57 | | ^1B3u | 3 | 0.6604671 | 17.97222 | 144955.779 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4401422 | 11.97688 | 96600.056 | 98.38 | | ^3B3u | 2 | 0.6228240 | 16.94790 | 136694.075 | 98.56 | | ^3B3u | 3 | 0.6523089 | 17.75023 | 143165.244 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5300450 | 14.42326 | 116331.435 | 90.01 | | ^1B2u | 2 | 0.6389870 | 17.38772 | 140241.435 | 94.57 | | ^1B2u | 3 | 0.6604671 | 17.97222 | 144955.779 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4401422 | 11.97688 | 96600.056 | 98.38 | | ^3B2u | 2 | 0.6228240 | 16.94790 | 136694.075 | 98.56 | | ^3B2u | 3 | 0.6523089 | 17.75023 | 143165.244 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7092820 | 19.30055 | 155669.413 | 95.73 | | ^1B1g | 2 | 0.7143221 | 19.43769 | 156775.570 | 96.03 | | ^1B1g | 3 | 0.9027812 | 24.56593 | 198137.568 | 12.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7022896 | 19.11027 | 154134.741 | 98.86 | | ^3B1g | 2 | 0.7146664 | 19.44706 | 156851.137 | 98.73 | | ^3B1g | 3 | 0.9390415 | 25.55262 | 206095.788 | 3.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4587673 | 12.48369 | 100687.775 | 96.57 | | ^1B1u | 2 | 0.5962969 | 16.22606 | 130872.042 | 95.23 | | ^1B1u | 3 | 0.6329829 | 17.22434 | 138923.678 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3628529 | 9.87373 | 79636.996 | 99.42 | | ^3B1u | 2 | 0.4062210 | 11.05384 | 89155.199 | 99.38 | | ^3B1u | 3 | 0.5861763 | 15.95067 | 128650.821 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4002767 | 10.89208 | 87850.581 | 94.40 | | ^1B2g | 2 | 0.7008176 | 19.07022 | 153811.674 | 95.79 | | ^1B2g | 3 | 0.7307281 | 19.88412 | 160376.280 | 92.94 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3495553 | 9.51188 | 76718.527 | 98.79 | | ^3B2g | 2 | 0.6906715 | 18.79413 | 151584.861 | 98.75 | | ^3B2g | 3 | 0.7230087 | 19.67407 | 158682.069 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4002767 | 10.89208 | 87850.581 | 94.40 | | ^1B3g | 2 | 0.7008176 | 19.07022 | 153811.674 | 95.79 | | ^1B3g | 3 | 0.7307281 | 19.88412 | 160376.280 | 92.94 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3495553 | 9.51188 | 76718.527 | 98.79 | | ^3B3g | 2 | 0.6906715 | 18.79413 | 151584.861 | 98.75 | | ^3B3g | 3 | 0.7230087 | 19.67407 | 158682.069 | 97.89 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4443869 | 12.09238 | 97531.651 | 97.54 | | ^1Au | 2 | 0.4587672 | 12.48369 | 100687.764 | 96.57 | | ^1Au | 3 | 0.8794965 | 23.93232 | 193027.175 | 94.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4062209 | 11.05383 | 89155.172 | 99.38 | | ^3Au | 2 | 0.4392934 | 11.95378 | 96413.764 | 99.01 | | ^3Au | 3 | 0.8693532 | 23.65630 | 190800.973 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8346452119 2 ^1Ag -108.7557768516 3 ^1Ag -108.7081771403 1 ^3Ag -108.8796978139 2 ^3Ag -108.7774039349 3 ^3Ag -108.7475162555 1 ^1B3u -108.9084604676 2 ^1B3u -108.7995184914 3 ^1B3u -108.7780383630 1 ^3B3u -108.9983632468 2 ^3B3u -108.8156814553 3 ^3B3u -108.7861966365 1 ^1B2u -108.9084604676 2 ^1B2u -108.7995184914 3 ^1B2u -108.7780383630 1 ^3B2u -108.9983632468 2 ^3B2u -108.8156814553 3 ^3B2u -108.7861966365 1 ^1B1g -108.7292234502 2 ^1B1g -108.7241834279 3 ^1B1g -108.5357242973 1 ^3B1g -108.7362159339 2 ^3B1g -108.7238391231 3 ^3B1g -108.4994639796 1 ^1B1u -108.9797382318 2 ^1B1u -108.8422085901 3 ^1B1u -108.8055226349 1 ^3B1u -109.0756526364 2 ^3B1u -109.0322845136 3 ^3B1u -108.8523292164 1 ^1B2g -109.0382287924 2 ^1B2g -108.7376879335 3 ^1B2g -108.7077773889 1 ^3B2g -109.0889501604 2 ^3B2g -108.7478340389 3 ^3B2g -108.7154967830 1 ^1B3g -109.0382287924 2 ^1B3g -108.7376879335 3 ^1B3g -108.7077773889 1 ^3B3g -109.0889501604 2 ^3B3g -108.7478340389 3 ^3B3g -108.7154967830 1 ^1Au -108.9941185879 2 ^1Au -108.9797382782 3 ^1Au -108.5590089612 1 ^3Au -109.0322846349 2 ^3Au -108.9992120553 3 ^3Au -108.5691522850 Total SCF energy: -108.9801645072 Total RSTAR energy: -109.4385054930 Total CC3 energy: -109.4572205941 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5986572 | 16.29029 | 131390.063 | 92.39 | | ^1Ag | 2 | 0.6774547 | 18.43448 | 148684.119 | 92.98 | | ^1Ag | 3 | 0.7252913 | 19.73618 | 159183.036 | 88.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5545146 | 15.08911 | 121701.879 | 98.18 | | ^3Ag | 2 | 0.6573912 | 17.88852 | 144280.681 | 98.03 | | ^3Ag | 3 | 0.6835097 | 18.59925 | 150013.044 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5241381 | 14.26252 | 115035.011 | 85.35 | | ^1B3u | 2 | 0.6346551 | 17.26984 | 139290.687 | 92.90 | | ^1B3u | 3 | 0.6508547 | 17.71066 | 142846.091 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4388700 | 11.94226 | 96320.827 | 97.82 | | ^3B3u | 2 | 0.6183464 | 16.82606 | 135711.342 | 98.17 | | ^3B3u | 3 | 0.6445782 | 17.53987 | 141468.570 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5241381 | 14.26252 | 115035.011 | 85.35 | | ^1B2u | 2 | 0.6346551 | 17.26984 | 139290.687 | 92.90 | | ^1B2u | 3 | 0.6508547 | 17.71066 | 142846.091 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4388700 | 11.94226 | 96320.827 | 97.82 | | ^3B2u | 2 | 0.6183464 | 16.82606 | 135711.342 | 98.17 | | ^3B2u | 3 | 0.6445782 | 17.53987 | 141468.570 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7005691 | 19.06346 | 153757.153 | 94.50 | | ^1B1g | 2 | 0.7053677 | 19.19403 | 154810.322 | 94.78 | | ^1B1g | 3 | 0.7899179 | 21.49476 | 173366.927 | 2.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6940669 | 18.88652 | 152330.076 | 98.49 | | ^3B1g | 2 | 0.7059581 | 19.21010 | 154939.882 | 98.31 | | ^3B1g | 3 | 0.7663634 | 20.85381 | 168197.319 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4542573 | 12.36097 | 99697.963 | 95.98 | | ^1B1u | 2 | 0.5879671 | 15.99940 | 129043.853 | 94.30 | | ^1B1u | 3 | 0.6232829 | 16.96039 | 136794.778 | 92.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3632468 | 9.88445 | 79723.453 | 99.34 | | ^3B1u | 2 | 0.4051065 | 11.02351 | 88910.594 | 99.30 | | ^3B1u | 3 | 0.5814475 | 15.82199 | 127612.978 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3979638 | 10.82914 | 87342.947 | 92.90 | | ^1B2g | 2 | 0.6909166 | 18.80080 | 151638.669 | 94.53 | | ^1B2g | 3 | 0.7274406 | 19.79467 | 159654.765 | 90.04 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3477064 | 9.46157 | 76312.729 | 98.50 | | ^3B2g | 2 | 0.6820870 | 18.56053 | 149700.790 | 98.35 | | ^3B2g | 3 | 0.7190839 | 19.56727 | 157820.677 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3979638 | 10.82914 | 87342.947 | 92.90 | | ^1B3g | 2 | 0.6909166 | 18.80080 | 151638.669 | 94.53 | | ^1B3g | 3 | 0.7274406 | 19.79467 | 159654.765 | 90.04 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3477064 | 9.46157 | 76312.729 | 98.50 | | ^3B3g | 2 | 0.6820870 | 18.56053 | 149700.790 | 98.35 | | ^3B3g | 3 | 0.7190839 | 19.56727 | 157820.677 | 97.00 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4412195 | 12.00619 | 96836.491 | 97.32 | | ^1Au | 2 | 0.4542580 | 12.36099 | 99698.100 | 95.99 | | ^1Au | 3 | 0.8688572 | 23.64281 | 190692.116 | 92.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4050952 | 11.02320 | 88908.120 | 99.30 | | ^3Au | 2 | 0.4347407 | 11.82990 | 95414.558 | 98.81 | | ^3Au | 3 | 0.8285915 | 22.54712 | 181854.811 | 6.16 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8585634112 2 ^1Ag -108.7797658951 3 ^1Ag -108.7319293073 1 ^3Ag -108.9027060292 2 ^3Ag -108.7998294370 3 ^3Ag -108.7737108678 1 ^1B3u -108.9330825155 2 ^1B3u -108.8225655203 3 ^1B3u -108.8063659071 1 ^3B3u -109.0183506126 2 ^3B3u -108.8388742179 3 ^3B3u -108.8126423572 1 ^1B2u -108.9330825155 2 ^1B2u -108.8225655203 3 ^1B2u -108.8063659071 1 ^3B2u -109.0183506126 2 ^3B2u -108.8388742179 3 ^3B2u -108.8126423572 1 ^1B1g -108.7566514520 2 ^1B1g -108.7518528595 3 ^1B1g -108.6673027436 1 ^3B1g -108.7631536937 2 ^3B1g -108.7512625410 3 ^3B1g -108.6908572148 1 ^1B1u -109.0029632445 2 ^1B1u -108.8692535340 3 ^1B1u -108.8339377184 1 ^3B1u -109.0939738107 2 ^3B1u -109.0521141168 3 ^3B1u -108.8757730767 1 ^1B2g -109.0592568414 2 ^1B2g -108.7663039730 3 ^1B2g -108.7297799555 1 ^3B2g -109.1095142150 2 ^3B2g -108.7751335995 3 ^3B2g -108.7381366722 1 ^1B3g -109.0592568414 2 ^1B3g -108.7663039730 3 ^1B3g -108.7297799555 1 ^3B3g -109.1095142150 2 ^3B3g -108.7751335995 3 ^3B3g -108.7381366722 1 ^1Au -109.0160010705 2 ^1Au -109.0029626210 3 ^1Au -108.5883633767 1 ^3Au -109.0521253880 2 ^3Au -109.0224798740 3 ^3Au -108.6286291006 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 83775.748 21426.546 Date and time (Linux) : Sat Jan 25 00:33:45 2020 Host name : nazare051.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 hours 16 minutes 20 seconds Total wall time used in DALTON: 5 hours 57 minutes 8 seconds Date and time (Linux) : Sat Jan 25 00:33:45 2020 Host name : nazare051.cluster